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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
    43201
    YOJ
    CHEMBL4850573    		 5 C33 H25 F2 N7 O7 S2 InChI=1S/C33H25F2N7O7S2/c
    34-23-9-6-19(14-21(23)18-
    4-7-20(8-5-18)49-30-29(32
    (45)46)38-41-39-30)28-22(
    11-17-3-10-27(24(35)12-17
    )51(36,47)48)26(13-16-1-2
    -16)42(40-28)33-37-25(15-
    50-33)31(43)44/h3-10,12,1
    4-16H,1-2,11,13H2,(H,43,4
    4)(H,45,46)(H2,36,47,48)(
    H,38,39,41);
    OLGHHCBVTKMRAO-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)
    C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)O
    c7c(nn[nH]7)C(=O)O; N[S](=O)(=O)c1ccc(Cc
    2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH
    ]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F; O=
    C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn
    (c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c
    1)S(N)(=O)=O    		 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
    43202
    YOK
    DB04809    		 2 C23 H18 Fe N2 O4 InChI=1S/C23H20N2O4.Fe/c2
    6-21-7-3-1-5-17(21)14-24-
    19-11-9-16(10-12-23(28)29
    )13-20(19)25-15-18-6-2-4-
    8-22(18)27;/h1-9,11,13-15
    ,26-27H,10,12H2,(H,28,29)
    ;/q;+4/p-2/b24-14+,25-15+
    ;;
    WYZUQFGBWINJOI-KVUHSHOZSA-L    		 OC(=O)CCc1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]3
    5Oc6ccccc6C=[N+]25; c1ccc2c(c1)C=[N+]3c4
    ccc(cc4[N+]5=Cc6ccccc6O[Fe]35O2)CCC(=O)O
    ; c1ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6cc
    ccc6O[Fe@]35O2)CCC(=O)O; O=C(O)CCc6cc1c(
    [N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc
    3)cc6    		 [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN-10-PROPIONATE IRON CHELATE
    43203
    YOL
    DB04810    		 2 C21 H14 Fe N2 O4 InChI=1S/C21H16N2O4.Fe/c2
    4-19-7-3-1-5-15(19)12-22-
    17-10-9-14(21(26)27)11-18
    (17)23-13-16-6-2-4-8-20(1
    6)25;/h1-13,24-25H,(H,26,
    27);/q;+4/p-2/b22-12+,23-
    13+;;
    AYPNHSRYHHHKFU-HPUGBGFMSA-L    		 OC(=O)c1ccc2c(c1)[N+]3=Cc4ccccc4O[Fe]35O
    c6ccccc6C=[N+]25; O=C(O)c6ccc1c([N+]4=Cc
    5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6; c1
    ccc2c(c1)C=[N+]3c4ccc(cc4[N+]5=Cc6ccccc6
    O[Fe]35O2)C(=O)O; c1ccc2c(c1)C=[N+]3c4cc
    c(cc4[N+]5=Cc6ccccc6O[Fe@@]35O2)C(=O)O    		 [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN-10-CARBOXYLATE IRON CHELATE
    43204
    YOM
    DB04811    		 3 C20 H14 Fe N2 O2 InChI=1S/C20H16N2O2.Fe/c2
    3-19-11-5-1-7-15(19)13-21
    -17-9-3-4-10-18(17)22-14-
    16-8-2-6-12-20(16)24;/h1-
    14,23-24H;/q;+4/p-2/b21-1
    3+,22-14+;;
    BSPYTUHYTMXMCB-JKBLJYNNSA-L    		 O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6
    O[Fe@]135; c1ccc2c(c1)C=[N+]3c4ccccc4[N+
    ]5=Cc6ccccc6O[Fe]35O2; O1c2ccccc2C=[N+]3
    c4ccccc4[N+]5=Cc6ccccc6O[Fe]135; O1c6c(C
    =[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)
    cccc6    		 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON;
    SALOPHEN IRON CHELATE
    43205
    YOO    		 9 C24 H31 N3 O4 S InChI=1S/C24H31N3O4S/c1-2
    6-13-9-18(10-14-26)19-15-
    20(17-22(16-19)31-2)24(28
    )25-21-5-7-23(8-6-21)32(2
    9,30)27-11-3-4-12-27/h5-8
    ,15-18H,3-4,9-14H2,1-2H3,
    (H,25,28);
    JTGUXSIYSIXMPK-UHFFFAOYSA-N    		 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)
    N3CCCC3)C4CCN(C)CC4; O=S(=O)(c1ccc(NC(=O
    )c2cc(cc(OC)c2)C2CCN(C)CC2)cc1)N1CCCC1;
    CN1CCC(CC1)c2cc(cc(c2)OC)C(=O)Nc3ccc(cc3
    )S(=O)(=O)N4CCCC4    		 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide
    43206
    YOP    		 0 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c9-7(5
    -11)4-6-2-1-3-10-8(6)12/h
    1-3,7,11H,4-5,9H2,(H,10,1
    2)/t7-/m0/s1;
    QZSOIZRKOUQRHW-ZETCQYMHSA-N    		 C1=CNC(=O)C(=C1)C[C@@H](CO)N; N[C@H](CO)
    CC1=CC=CNC1=O; O=C1NC=CC=C1CC(N)CO; C1=C
    NC(=O)C(=C1)CC(CO)N; N[CH](CO)CC1=CC=CNC
    1=O    		 3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
    43207
    YOR    		 4 C27 H23 N3 O3 S InChI=1S/C27H23N3O3S/c1-1
    5-6-2-3-7-18(15)25-24-20(
    26(31)30-25)10-16(28-17-1
    2-33-13-17)11-22(24)29-27
    (32)21-14-34-23-9-5-4-8-1
    9(21)23/h2-11,14,17,25,28
    H,12-13H2,1H3,(H,29,32)(H
    ,30,31)/t25-/m0/s1;
    GQTFJOHRQMWEAZ-VWLOTQADSA-N    		 Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC
    (=O)c5csc6ccccc56)c23; Cc1ccccc1C1NC(=O)
    c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21;
    Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc
    5)NC6COC6)C(=O)N2; Cc1ccccc1[C@H]2c3c(cc
    (cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2;
    Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC(
    =O)c5csc6ccccc56)c23    		 N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
    43208
    YOS
    CHEMBL3668554    		 1 C27 H30 F N3 O3 InChI=1S/C27H30FN3O3/c1-3
    4-25-7-4-19(28)15-22(25)2
    1-8-11-29-27-23(21)16-24(
    30-27)18-9-12-31(13-10-18
    )20-5-2-17(3-6-20)14-26(3
    2)33/h4,7-9,11,15-17,20H,
    2-3,5-6,10,12-14H2,1H3,(H
    ,29,30)(H,32,33)/t17-,20-;
    DZZGVCFHAAYUAE-IRJFHVNHSA-N    		 COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC
    4)[CH]5CC[CH](CC5)CC(O)=O; COc1ccc(cc1c2
    ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(
    =O)O)F; COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C
    4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O; Fc
    1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC
    1)C1CCC(CC(=O)O)CC1    		 [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid
    43209
    YOT    		 2 C20 H16 N4 O4 InChI=1S/C20H16N4O4/c25-1
    7-8-7-15(19(26)22-17)24-1
    0-11-9-12(5-6-13(11)20(24
    )27)21-18-14-3-1-2-4-16(1
    4)28-23-18/h1-6,9,15H,7-8
    ,10H2,(H,21,23)(H,22,25,2
    6)/t15-/m0/s1;
    AJUZTJBGJWQZFW-HNNXBMFYSA-N    		 O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C
    2=O)C(=O)N1; O=C1CC[CH](N2Cc3cc(Nc4noc5c
    cccc45)ccc3C2=O)C(=O)N1; c1ccc2c(c1)c(no
    2)Nc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O; c1
    ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)[C@H]
    5CCC(=O)NC5=O; O=C1NC(=O)CCC1N1Cc2cc(ccc
    2C1=O)Nc1noc2ccccc21    		 (3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
    43210
    YOV
    CHEMBL4848138    		 1 C15 H19 Cl N4 O InChI=1S/C15H19ClN4O/c1-1
    9(2)9-8-11-4-6-12(7-5-11)
    18-13-10-17-20(3)15(21)14
    (13)16/h4-7,10,18H,8-9H2,
    1-3H3;
    GMOXVZIZCRBKJB-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl;
    CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
    ; CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O    		 4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
    43211
    YOX    		 4 C14 H13 I N2 InChI=1S/C14H13IN2/c15-12
    -7-3-6-10-11(8-16)13(17-1
    4(10)12)9-4-1-2-5-9/h3,6-
    7,9,17H,1-2,4-5H2;
    BBYDGWHLEKHRAJ-UHFFFAOYSA-N    		 c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N; Ic1cc
    cc2c1[nH]c(C3CCCC3)c2C#N    		 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
    43212
    YOY    		 1 C28 H47 N5 O14 P2 InChI=1S/C28H47N5O14P2/c1
    -2-3-4-5-6-7-8-9-10-11-12
    -19-45-24-22(35)18(44-28(
    24)46-19)14-42-49(39,40)4
    7-48(37,38)41-13-17-21(34
    )23(36)27(43-17)33-16-32-
    20-25(29)30-15-31-26(20)3
    3/h15-19,21-24,27-28,34-3
    6H,2-14H2,1H3,(H,37,38)(H
    ,39,40)(H2,29,30,31)/t17-
    ,18+,19+,21-,22-,23-,24+,
    27-,28+/m1/s1;
    KJBRVZZXXRAVKC-XBVYZWAMSA-N    		 CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)[CH](O)[CH]2O1; CCCCCCCC
    CCCC[C@@H]1O[C@@H]2O[C@@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3
    O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O1; C
    CCCCCCCCCCC[C@H]1O[C@H]2[C@@H]([C@@H](O[
    C@H]2O1)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O;
    CCCCCCCCCCCCC1OC2C(C(OC2O1)COP(=O)(O)OP(
    =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O    		 [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    43213
    YOZ    		 1 C12 H22 N4 O3 InChI=1S/C12H22N4O3/c13-1
    2(19)4-1-10(16(7-12)8-17)
    11(18)15-9-2-5-14-6-3-9/h
    8-10,14,19H,1-7,13H2,(H,1
    5,18)/t10-,12+/m0/s1;
    SWVCDWJYHKCKJJ-CMPLNLGQSA-N    		 C1CC(CN(C1C(=O)NC2CCNCC2)C=O)(N)O; N[C]1
    (O)CC[CH](N(C1)C=O)C(=O)NC2CCNCC2; C1C[C
    @@](CN([C@@H]1C(=O)NC2CCNCC2)C=O)(N)O; N
    [C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2
    ; OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1    		 (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide;
    Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
    43214
    YP1
    CHEMBL180672
    DB05695
    ZINC000003975668    		 8 C24 H25 Cl N2 O2 InChI=1S/C24H25ClN2O2/c1-
    24(2,13-17-10-11-18-6-3-4
    -7-19(18)12-17)27-15-20(2
    8)16-29-23-9-5-8-22(25)21
    (23)14-26/h3-12,20,27-28H
    ,13,15-16H2,1-2H3/t20-/m1
    /s1;
    PZUJQWHTIRWCID-HXUWFJFHSA-N    		 CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N
    )Cl)O; N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1
    cc2ccccc2cc1; CC(C)(Cc1ccc2ccccc2c1)NC[C
    @H](COc3cccc(c3C#N)Cl)O; CC(C)(Cc1ccc2cc
    ccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N; CC(C)
    (Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)
    c3C#N    		 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
    43215
    YP2    		 3 C11 H7 N O6 InChI=1S/C11H7NO6/c13-8(1
    4)4-12-9(15)6-2-1-5(11(17
    )18)3-7(6)10(12)16/h1-3H,
    4H2,(H,13,14)(H,17,18);
    RPFFHROJAGNUIW-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)C(=O)N(C2=O)CC(=O)O; OC
    (=O)CN1C(=O)c2ccc(cc2C1=O)C(O)=O    		 2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid
    43216
    YP3    		 1 C17 H13 Br N2 O2 InChI=1S/C17H13BrN2O2/c18
    -13-4-6-16(21)14(9-13)17(
    22)20-10-11-3-5-15-12(8-1
    1)2-1-7-19-15/h1-9,21H,10
    H2,(H,20,22);
    YSZSLARXPSZHMQ-UHFFFAOYSA-N    		 Brc1cc(c(O)cc1)C(=O)NCc1ccc2ncccc2c1; c1
    cc2cc(ccc2nc1)CNC(=O)c3cc(ccc3O)Br; Oc1c
    cc(Br)cc1C(=O)NCc2ccc3ncccc3c2    		 5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide
    43217
    YP4
    CHEMBL1201284
    DB01012
    ZINC000001550499    		 12 C22 H22 F3 N InChI=1S/C22H22F3N/c1-16(
    20-13-5-10-18-9-2-3-12-21
    (18)20)26-14-6-8-17-7-4-1
    1-19(15-17)22(23,24)25/h2
    -5,7,9-13,15-16,26H,6,8,1
    4H2,1H3/t16-/m1/s1;
    VDHAWDNDOKGFTD-MRXNPFEDSA-N    		 C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)
    (F)F; C[CH](NCCCc1cccc(c1)C(F)(F)F)c2ccc
    c3ccccc23; CC(c1cccc2c1cccc2)NCCCc3cccc(
    c3)C(F)(F)F; C[C@@H](NCCCc1cccc(c1)C(F)(
    F)F)c2cccc3ccccc23; FC(F)(F)c1cccc(CCCNC
    (C)c2cccc3ccccc32)c1    		 N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
    43218
    YP6
    CHEMBL1879649
    ZINC000003543629    		 1 C16 H12 F N3 O2 S InChI=1S/C16H12FN3O2S/c17
    -11-4-3-5-12(8-11)22-9-15
    (21)20-16-19-14(10-23-16)
    13-6-1-2-7-18-13/h1-8,10H
    ,9H2,(H,19,20,21);
    NMSQSTANKRXRFA-UHFFFAOYSA-N    		 Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1; c1
    ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F    		 2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
    43219
    YP8    		 5 C23 H20 Cl N7 O InChI=1S/C23H20ClN7O/c1-3
    0-10-9-20(28-30)16-7-8-19
    (24)17(12-16)14-25-22-27-
    23-26-18(13-21(32)31(23)2
    9-22)11-15-5-3-2-4-6-15/h
    2-10,12-13H,11,14H2,1H3,(
    H2,25,26,27,29);
    SOXDVBYVZVNDNX-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=
    C(N4)Cc5ccccc5)Cl; Cn1ccc(n1)c2ccc(Cl)c(
    CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2; Cn1c
    cc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2cccc
    c2)c(Cl)cc1    		 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43220
    YPA
    CHEMBL86658
    DB04270
    ZINC000001910340    		 1 C25 H25 N O4 InChI=1S/C25H25NO4/c1-2-2
    9-24(25(27)28)17-18-11-13
    -19(14-12-18)30-16-15-26-
    22-9-5-3-7-20(22)21-8-4-6
    -10-23(21)26/h3-14,24H,2,
    15-17H2,1H3,(H,27,28)/t24
    -/m0/s1;
    WUZIMDSVRIBNNI-DEOSSOPVSA-N    		 CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)
    cc1)C(O)=O; CCO[CH](Cc1ccc(OCCn2c3ccccc3
    c4ccccc24)cc1)C(O)=O; CCOC(Cc1ccc(cc1)OC
    Cn2c3ccccc3c4c2cccc4)C(=O)O; CCO[C@@H](C
    c1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O;
    O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3ccc
    c2)cc4    		 (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
    43221
    YPC    		 0 C50 H95 N O7 S InChI=1S/C50H95NO7S/c1-4-
    7-10-13-16-19-22-24-26-29
    -31-34-37-40-48(53)57-42-
    45(58-49(54)41-38-35-32-2
    8-21-18-15-12-9-6-3)43-59
    -44-46(50(55)56)51-47(52)
    39-36-33-30-27-25-23-20-1
    7-14-11-8-5-2/h45-46H,4-4
    4H2,1-3H3,(H,51,52)(H,55,
    56)/t45-,46+/m0/s1;
    LRDSOWCGPSRBHX-CRCOQUFZSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](C(
    =O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
    CCCC; O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C
    (=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](NC
    (=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C
    @@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)C
    CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(CSC
    C(C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC
    CCCCCCCC    		 S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
    43222
    YPD    		 1 C20 H14 Cl N3 O5 S InChI=1S/C20H14ClN3O5S/c1
    -12-18(11-23-29-12)19(25)
    17(10-22)20(26)24-14-4-8-
    16(9-5-14)30(27,28)15-6-2
    -13(21)3-7-15/h2-9,11,25H
    ,1H3,(H,24,26)/b19-17-;
    CRJGEGMPYMIJCM-ZPHPHTNESA-N    		 Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)S(=
    O)(=O)c1ccc(Cl)cc1; Cc1oncc1C(O)=C(C#N)C
    (=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3;
    Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O)
    (=O)c3ccc(cc3)Cl)O; Cc1c(cno1)/C(=C(\C#N
    )/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)
    /O; Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2
    )[S](=O)(=O)c3ccc(Cl)cc3    		 (2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    43223
    YPE
    ZINC000584905747    		 0 C24 H19 O5 P InChI=1S/C24H19O5P/c25-15
    -3-1-5-17-7-9-19-11-12-20
    -10-8-18(6-2-4-16-29-30(2
    6,27)28)22-14-13-21(17)23
    (19)24(20)22/h7-14,25H,3-
    4,15-16H2,(H2,26,27,28);
    QWSXKIZRUZWABW-UHFFFAOYSA-N    		 c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCO
    P(=O)(O)O; OCCC#Cc1ccc2ccc3ccc(C#CCCO[P]
    (O)(O)=O)c4ccc1c2c34; O(P(O)(O)=O)CCC#Cc
    1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO    		 4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate
    43224
    YPF
    ZINC000584905737    		 0 C22 H19 O5 P InChI=1S/C22H19O5P/c23-13
    -3-1-5-17-7-9-19-11-12-20
    -10-8-18(16-22(20)21(19)1
    5-17)6-2-4-14-27-28(24,25
    )26/h7-12,15-16,23H,3-4,1
    3-14H2,(H2,24,25,26);
    JDPQANOZGIUPKU-UHFFFAOYSA-N    		 OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)
    (O)=O; c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#C
    CCOP(=O)(O)O    		 4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate
    43225
    YPG
    CHEMBL4290716
    ZINC000584905748    		 20 C14 H22 N6 O10 P2 InChI=1S/C14H22N6O10P2/c1
    5-14-17-12-11(13(23)18-14
    )16-6-20(12)7-3-19(9(21)1
    -2-31(24,25)26)4-8(7)30-5
    -10(22)32(27,28)29/h6-8,1
    0,22H,1-5H2,(H2,24,25,26)
    (H2,27,28,29)(H3,15,17,18
    ,23)/t7-,8-,10+/m1/s1;
    RBYFDIJTTUISNF-MRTMQBJTSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC
    [C@@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O;
    c1nc2c(n1C3CN(CC3OCC(O)P(=O)(O)O)C(=O)C
    CP(=O)(O)O)N=C(NC2=O)N; c1nc2c(n1[C@@H]3
    CN(C[C@H]3OC[C@@H](O)P(=O)(O)O)C(=O)CCP(
    =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N
    1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(=
    O)CC[P](O)(O)=O    		 [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid;
    [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
    43226
    YPH
    CHEMBL2398642
    ZINC000096272623    		 1 C34 H36 N6 O4 InChI=1S/C34H36N6O4/c41-2
    8-15-18-40(19-16-28)20-21
    -43-29-12-8-25(9-13-29)31
    -22-30-32(36-23-37-33(30)
    44-31)35-17-14-24-6-10-27
    (11-7-24)39-34(42)38-26-4
    -2-1-3-5-26/h1-13,22-23,2
    8,41H,14-21H2,(H,35,36,37
    )(H2,38,39,42);
    WEVRAOPLGYJTLY-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc
    34)c6ccc(OCCN5CCC(O)CC5)cc6; c1ccc(cc1)N
    C(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(
    cc5)OCCN6CCC(CC6)O; OC1CCN(CCOc2ccc(cc2)
    c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c
    4c3)CC1    		 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
    43227
    YPK    		 2 C26 H41 N7 O3 InChI=1S/C26H41N7O3/c1-18
    (2)22-16-27-33-23(15-19(3
    )28-25(22)33)29-20-8-12-3
    1(13-9-20)26(35)36-21-10-
    14-32(17-21)24(34)7-6-11-
    30(4)5/h15-16,18,20-21,29
    H,6-14,17H2,1-5H3/t21-/m0
    /s1;
    GRQNIAZNGVLLKQ-NRFANRHFSA-N    		 Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O
    )OC4CCN(C4)C(=O)CCCN(C)C; Cc1cc(n2c(n1)c
    (cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4
    )C(=O)CCCN(C)C; CC(C)c1cnn2c(NC3CCN(CC3)
    C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc1
    2; CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4C
    CN(C4)C(=O)CCCN(C)C)cc(C)nc12    		 [(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;
    HYDROXYETHYLAMINE BACE INHIBITOR
    43228
    YPL    		 1 C18 H16 Br N3 O2 InChI=1S/C18H16BrN3O2/c1-
    22-11-14(10-21-22)13-4-2-
    3-12(7-13)9-20-18(24)16-8
    -15(19)5-6-17(16)23/h2-8,
    10-11,23H,9H2,1H3,(H,20,2
    4);
    NPLRYEHCUMHYPR-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
    ; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)cc
    c1; Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3
    O)Br    		 5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
    43229
    YPM    		 2 C29 H36 N2 O InChI=1S/C29H36N2O/c30-24
    -11-13-25(14-12-24)31-26(
    32)29-17-21-15-27(19-29,2
    2-7-3-1-4-8-22)18-28(16-2
    1,20-29)23-9-5-2-6-10-23/
    h1-10,21,24-25H,11-20,30H
    2,(H,31,32)/t21-,24-,25-,
    27-,28+,29-;
    NVUHXOGQIOZZGY-AVGVDBRCSA-N    		 c1ccc(cc1)C23CC4CC(C2)(CC(C4)(C3)C(=O)NC
    5CCC(CC5)N)c6ccccc6; N[C@H]1CC[C@@H](CC1
    )NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5c
    cccc5)c6ccccc6; N[CH]1CC[CH](CC1)NC(=O)C
    23CC4C[C](C2)(C[C](C4)(C3)c5ccccc5)c6ccc
    cc6; O=C(NC1CCC(N)CC1)C12CC3CC(CC(C3)(C1
    )c1ccccc1)(C2)c1ccccc1; c1ccc(cc1)[C@]23
    CC4C[C@](C2)(CC(C4)(C3)C(=O)NC5CCC(CC5)N
    )c6ccccc6    		 (1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
    43230
    YPN
    ZINC000002170051    		 2 C7 H8 Cl N O S InChI=1S/C7H8ClNOS/c8-6-1
    -2-7(9-5-6)11-4-3-10/h1-2
    ,5,10H,3-4H2;
    KLOJLJIHCJJDCT-UHFFFAOYSA-N    		 c1cc(ncc1Cl)SCCO; OCCSc1ccc(Cl)cn1 2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL
    43231
    YPP
    ZINC000077312497    		 9 C23 H29 N5 O8 S InChI=1S/C23H29N5O8S/c1-4
    -27-10-11-28(19(31)18(27)
    30)22(36)25-13(12-8-6-5-7
    -9-12)16(29)24-14(20(32)3
    3)17-26-15(21(34)35)23(2,
    3)37-17/h5-9,13-15,17,26H
    ,4,10-11H2,1-3H3,(H,24,29
    )(H,25,36)(H,32,33)(H,34,
    35)/t13-,14+,15+,17-/m1/s
    1;
    OKSUEATVFIVTFV-WBTNSWJXSA-N    		 CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH]
    (C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C
    1=O; CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc
    cc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C
    )C(=O)O)C(=O)O; O=C(NC(C(=O)O)C1SC(C(N1)
    C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O
    )N(CC)CC3; CCN1CCN(C(=O)C1=O)C(=O)NC(c2c
    cccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O
    )O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C
    @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3c
    cccc3)C(=O)C1=O    		 Hydrolyzed piperacillin;
    (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    43232
    YPR
    ZINC000098209650    		 0 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-26
    -14-7-8-16-18(9-14)23-17(
    13-5-3-2-4-6-13)11-20(16)
    27-15-10-19(21(24)25)22-1
    2-15/h2-9,11,15,19,22H,10
    ,12H2,1H3,(H,24,25)/t15-,
    19+/m1/s1;
    GCPWMVSFJGFCCB-BEFAXECRSA-N    		 O=C(O)C4NCC(Oc1cc(nc2c1ccc(OC)c2)c3ccccc
    3)C4; COc1ccc2c(c1)nc(cc2OC3CC(NC3)C(=O)
    O)c4ccccc4; COc1ccc2c(O[CH]3CN[CH](C3)C(
    O)=O)cc(nc2c1)c4ccccc4; COc1ccc2c(c1)nc(
    cc2O[C@@H]3C[C@H](NC3)C(=O)O)c4ccccc4; C
    Oc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc
    2c1)c4ccccc4    		 (4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline
    43233
    YPS    		 2 C26 H38 N2 O2 InChI=1S/C26H38N2O2/c1-2-
    30-18-24-12-19-13-25(15-2
    4,20-6-4-3-5-7-20)17-26(1
    4-19,16-24)23(29)28-22-10
    -8-21(27)9-11-22/h3-7,19,
    21-22H,2,8-18,27H2,1H3,(H
    ,28,29)/t19-,21-,22-,24-,
    25+,26-/m0/s1;
    QUVAMRWCRBWKIJ-OKWRYAMFSA-N    		 CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(C
    C4)N)c5ccccc5; CCOC[C@]12C[C@@H]3C[C@](C
    1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC
    [C@H](N)CC5; O=C(NC1CCC(N)CC1)C12CC3CC(C
    C(COCC)(C3)C1)(C2)c1ccccc1; CCOC[C@@]12C
    [C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CC
    C(CC4)N)c5ccccc5; CCOC[C]12C[CH]3C[C](C1
    )(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH]
    (N)CC5    		 (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
    43234
    YPT    		 1 H4 I2 N2 Pt InChI=1S/2HI.2H2N.Pt/h2*1
    H;2*1H2;/q;;2*-1;+4/p-2;
    YCMIPFLLWKNMSJ-UHFFFAOYSA-L    		 [I-]|[Pt++](|[I-])(N)N; [I-][Pt+2]([I-])
    (N)N; N[Pt+2](N)([I-])[I-]    		 cis-diamino(diiodo)platinum
    43235
    YPU    		 3 C18 H15 Br F N3 O2 InChI=1S/C18H15BrFN3O2/c1
    -23-10-13(9-22-23)11-2-4-
    16(20)12(6-11)8-21-18(25)
    15-7-14(19)3-5-17(15)24/h
    2-7,9-10,24H,8H2,1H3,(H,2
    1,25);
    JGBYCTRORHGCLI-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O
    )c2; Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O
    )c(F)cc1; Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3
    cc(ccc3O)Br)F    		 5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
    43236
    YPV
    ZINC000002685254    		 2 C17 H19 N O5 S InChI=1S/C17H19NO5S/c1-2-
    3-4-12-5-7-13(8-6-12)18-2
    4(22,23)14-9-10-16(19)15(
    11-14)17(20)21/h5-11,18-1
    9H,2-4H2,1H3,(H,20,21);
    AJISVEXLPBAKLT-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(=O)
    O)O; CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2)
    C(O)=O)cc1; Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc
    1ccc(CCCC)cc1    		 5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
    43237
    YPW
    CHEMBL3286812
    ZINC000098209651    		 1 C20 H20 F N5 O3 InChI=1S/C20H20FN5O3/c1-1
    1(15-9-12(21)6-7-13(15)18
    (27)23-2)29-20-17(22)25-1
    0-16(26-20)14-5-4-8-24-19
    (14)28-3/h4-11H,1-3H3,(H2
    ,22,25)(H,23,27)/t11-/m1/
    s1;
    AMLQLZSHSQNJKQ-LLVKDONJSA-N    		 Fc1cc(c(C(=O)NC)cc1)C(Oc3nc(c2cccnc2OC)c
    nc3N)C; C[C@H](c1cc(ccc1C(=O)NC)F)Oc2c(n
    cc(n2)c3cccnc3OC)N; CC(c1cc(ccc1C(=O)NC)
    F)Oc2c(ncc(n2)c3cccnc3OC)N; CNC(=O)c1ccc
    (F)cc1[CH](C)Oc2nc(cnc2N)c3cccnc3OC; CNC
    (=O)c1ccc(F)cc1[C@@H](C)Oc2nc(cnc2N)c3cc
    cnc3OC    		 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide
    43238
    YPZ
    ZINC000098209652    		 0 C15 H15 N3 O4 InChI=1S/C15H15N3O4/c16-1
    1(15(21)22)6-9-7-12(14(20
    )8-13(9)19)18-17-10-4-2-1
    -3-5-10/h1-5,7-8,11,17,20
    H,6,16H2,(H,21,22)/b18-12
    -/t11-/m0/s1;
    HWMLKSHHDSRXER-YXQUIRMVSA-N    		 N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O)
    =O; c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(=
    O)O)N; c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O)
    C[C@@H](C(=O)O)N; O=C2C=C(O)\C(=N/Nc1ccc
    cc1)C=C2CC(C(=O)O)N; N[C@@H](CC1=C/C(=N/
    Nc2ccccc2)C(=CC1=O)O)C(O)=O    		 3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cyclohexa-1,4-dien-1-yl]-L-alanine
    43239
    YQ1    		 3 C20 H44 N InChI=1S/C20H44N/c1-5-9-1
    3-17-21(18-14-10-6-2,19-1
    5-11-7-3)20-16-12-8-4/h5-
    20H2,1-4H3;
    BTVOGRXNCYUFMB-UHFFFAOYSA-N    		 CCCCC[N](CCCCC)(CCCCC)CCCCC 1-(tripentyl-$l^{4}-azanyl)pentane
    43240
    YQ2    		 2 C23 H27 N4 O3 InChI=1S/C23H26N4O3/c1-15
    -12-18(16(2)24-19-9-5-4-8
    -17(19)23(29)30)22-25-20(
    13-21(28)27(22)14-15)26-1
    0-6-3-7-11-26/h4-5,8-9,12
    ,14,16,24H,3,6-7,10-11,13
    H2,1-2H3/p+1/t16-/m1/s1;
    QCAAPBLGXMBOBO-MRXNPFEDSA-O    		 O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC
    2=O)N1CCCCC1; Cc1cc(c2[n+](c1)C(=O)CC(=N
    2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O; C[CH](Nc
    1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23
    )N4CCCCC4; C[C@@H](Nc1ccccc1C(O)=O)c2cc(
    C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4; Cc1cc(c2
    [n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc
    4ccccc4C(=O)O    		 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    43241
    YQ3    		 1 C21 H16 Cl N3 O2 InChI=1S/C21H16ClN3O2/c1-
    13-2-3-16(18(22)8-13)15-9
    -17(21(26)27)20-19(10-15)
    24-12-25(20)11-14-4-6-23-
    7-5-14/h2-10,12H,11H2,1H3
    ,(H,26,27);
    BLIMBRVIWSATHU-UHFFFAOYSA-N    		 Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)
    c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3
    Cc4ccncc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3nc
    n(Cc4ccncc4)c3c(c2)C(O)=O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
    43242
    YQ4    		 2 C26 H40 N O InChI=1S/C26H40NO/c1-4-7-
    19-27(20-8-5-2,21-9-6-3)2
    2-23-15-17-25(18-16-23)26
    (28)24-13-11-10-12-14-24/
    h10-18,26,28H,4-9,19-22H2
    ,1-3H3/t26-/m1/s1;
    DQUWSYFZBXCPSD-AREMUKBSSA-N    		 CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)C(c2ccccc2
    )O; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1)[CH](O
    )c2ccccc2; CCCC[N](CCCC)(CCCC)Cc1ccc(cc1
    )[C@H](O)c2ccccc2; CCCC[N](CCCC)(CCCC)Cc
    1ccc(cc1)[C@@H](c2ccccc2)O    		 (~{R})-phenyl-[4-[(tributyl-$l^{4}-azanyl)methyl]phenyl]methanol
    43243
    YQ7
    CHEMBL4863477    		 1 C16 H12 Cl N5 O InChI=1S/C16H12ClN5O/c1-8
    -7-18-4-3-10(8)11-5-12-14
    (6-13(11)17)20-16(23)22-1
    5(12)19-9(2)21-22/h3-7H,1
    -2H3,(H,20,23);
    FVTXWRGKBOWNPA-UHFFFAOYSA-N    		 Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl;
    Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)
    C; Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc
    4C    		 (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
    43244
    YQ8    		 1 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    11-8-14-17-15(9-16(24-2)1
    8(14)25-3)21-10-22-19(17)
    23(11)13-6-4-12(20)5-7-13
    /h4-10H,1-3H3;
    JOBFAFOYRWCTPD-UHFFFAOYSA-N    		 COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)
    cc4; CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(
    cc4)Cl; Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3
    ncnc1c32)OC    		 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline
    43245
    YQA    		 1 C7 H7 N O5 InChI=1S/C7H7NO5/c9-3-1-4
    (6(10)11)5(7(12)13)8-2-3/
    h2-3,9H,1H2,(H,10,11)(H,1
    2,13)/t3-/m1/s1;
    DNLLCWBTFPFCLN-GSVOUGTGSA-N    		 C1[C@H](C=NC(=C1C(=O)O)C(=O)O)O; C1C(C=N
    C(=C1C(=O)O)C(=O)O)O; O[C@@H]1CC(=C(N=C1
    )C(O)=O)C(O)=O; O[CH]1CC(=C(N=C1)C(O)=O)
    C(O)=O    		 5-hydroxy,-4,5-dihydroquinolinate
    43246
    YQB    		 2 C24 H25 N5 O3 InChI=1S/C24H25N5O3/c1-15
    -12-18(16(2)26-20-9-5-4-8
    -17(20)24(31)32)22-27-21(
    28-10-6-3-7-11-28)19(13-2
    5)23(30)29(22)14-15/h4-5,
    8-9,12,14,16,26H,3,6-7,10
    -11H2,1-2H3,(H,31,32)/t16
    -/m1/s1;
    KKORABQVCKPBGA-MRXNPFEDSA-N    		 C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=
    C(N=C23)N4CCCCC4)C#N)C; CC1=CN2C(=NC(=C(
    C2=O)C#N)N3CCCCC3)C(=C1)[C@@H](C)Nc4cccc
    c4C(=O)O; O=C(O)c1ccccc1NC(C)C1=CC(C)=CN
    2C1=NC(=C(C#N)C2=O)N1CCCCC1; C[C@@H](Nc1
    ccccc1C(O)=O)C2=CC(=CN3C(=O)C(=C(N=C23)N
    4CCCCC4)C#N)C; CC1=CN2C(=NC(=C(C2=O)C#N)
    N3CCCCC3)C(=C1)C(C)Nc4ccccc4C(=O)O    		 (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
    43247
    YQC    		 1 C24 H22 Cl N7 O InChI=1S/C24H22ClN7O/c1-3
    1-12-11-21(29-31)17-8-10-
    20(25)18(13-17)15-26-23-2
    8-24-27-19(14-22(33)32(24
    )30-23)9-7-16-5-3-2-4-6-1
    6/h2-6,8,10-14H,7,9,15H2,
    1H3,(H2,26,27,28,30);
    RKWQTJRTEKUTHG-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc
    5ccccc5)Nc4n3)c2; Cn1ccc(n1)c1cc(CNc2nc3
    NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1; Cn1c
    cc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4
    )CCc5ccccc5)Cl    		 (8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43248
    YQD
    CHEMBL4863017    		 1 C18 H16 Cl N5 O3 S InChI=1S/C18H16ClN5O3S/c1
    -9-6-11(23-28(3,26)27)4-5
    -12(9)13-7-14-16(8-15(13)
    19)21-18(25)24-17(14)20-1
    0(2)22-24/h4-8,23H,1-3H3,
    (H,21,25);
    RXWRFWXLZLLXSL-UHFFFAOYSA-N    		 Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S]
    (C)(=O)=O)cc4C; Cc1cc(ccc1c2cc-3c(cc2Cl)
    NC(=O)n4c3nc(n4)C)NS(=O)(=O)C; CS(=O)(=O
    )Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)
    cc1Cl    		 N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide
    43249
    YQF    		 2 C15 H17 F4 N O InChI=1S/C15H17F4NO/c16-1
    3-3-1-11(2-4-13)12-6-9-20
    (10-7-12)14(21)5-8-15(17,
    18)19/h1-4,12H,5-10H2;
    ITAKDOUYMNISSA-UHFFFAOYSA-N    		 Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F; c1
    cc(ccc1C2CCN(CC2)C(=O)CCC(F)(F)F)F    		 4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one
    43250
    YQG
    CHEMBL4863322    		 2 C20 H16 Cl N7 O3 S InChI=1S/C20H16ClN7O3S/c1
    -10-7-12(27-32(30,31)19-2
    2-5-6-23-19)3-4-13(10)14-
    8-15-17(9-16(14)21)25-20(
    29)28-18(15)24-11(2)26-28
    /h3-9,27H,1-2H3,(H,22,23)
    (H,25,29);
    MJDFVGVHKKUOFT-UHFFFAOYSA-N    		 Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)
    C)NS(=O)(=O)c5[nH]ccn5; Cc1nn2C(=O)Nc3cc
    (Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]cc
    n5)cc4C; O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC
    (=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1    		 N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
    43251
    YQH    		 1 C16 H13 N3 O4 InChI=1S/C16H13N3O4/c1-9(
    20)11-3-5-12(6-4-11)19-16
    (22)13(7-17)15(21)14-8-18
    -23-10(14)2/h3-6,8,21H,1-
    2H3,(H,19,22)/b15-13-;
    QDFLPOTVNLFIHJ-SQFISAMPSA-N    		 Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O)
    C)O; Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(c
    c2)C(=O)C)/O; CC(=O)c1ccc(NC(=O)C(C#N)=C
    (O)c2cnoc2C)cc1; Cc1oncc1C(/O)=C(\C#N)C(
    =O)Nc1ccc(cc1)C(C)=O; CC(=O)c1ccc(NC(=O)
    /C(C#N)=C(O)/c2cnoc2C)cc1    		 (2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    43252
    YQI    		 2 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-2-5
    (8(13)14)10-7(12)6-3-4-9-
    11-6/h3-5H,2H2,1H3,(H,9,1
    1)(H,10,12)(H,13,14)/t5-/
    m0/s1;
    ASNWLZWZIDHNOQ-YFKPBYRVSA-N    		 CC[CH](NC(=O)c1cc[nH]n1)C(O)=O; CC[C@@H]
    (C(=O)O)NC(=O)c1cc[nH]n1; CCC(C(=O)O)NC(
    =O)c1cc[nH]n1; CC[C@H](NC(=O)c1cc[nH]n1)
    C(O)=O    		 (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
    43253
    YQJ    		 2 C21 H34 N6 O2 InChI=1S/C21H34N6O2/c1-25
    (2)10-7-9-22-21-23-17-13-
    19(29-6)18(28-5)12-16(17)
    20(24-21)27-11-8-15(14-27
    )26(3)4/h12-13,15H,7-11,1
    4H2,1-6H3,(H,22,23,24);
    YLRHAJMWBVABHS-UHFFFAOYSA-N    		 CN(C)CCCNc1nc2cc(c(cc2c(n1)N3CCC(C3)N(C)
    C)OC)OC; CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n
    1)N1CCC(C1)N(C)C; COc1cc2nc(NCCCN(C)C)nc
    (N3CCC(C3)N(C)C)c2cc1OC    		 N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
    43254
    YQK    		 4 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,20,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b12-8-,21-15+/t19-/m0
    /s1;
    MNDDBLQWOZGYHE-LDSSDFKRSA-N    		 O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1
    (O)c2ccccc2NC1=O)C(=O)O; CC1=C(O)C(=C\N=
    C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=C
    N1)CO[P](O)(O)=O; CC1=C(C(=CN=C(CC2(c3cc
    ccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O;
    CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)
    O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O
    )C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)
    C(=CN1)CO[P](O)(O)=O    		 (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid
    43255
    YQL    		 1 C20 H20 Cl N3 O3 InChI=1S/C20H20ClN3O3/c1-
    12-2-3-14(16(21)8-12)13-9
    -15(20(25)26)19-17(10-13)
    22-18(23-19)11-24-4-6-27-
    7-5-24/h2-3,8-10H,4-7,11H
    2,1H3,(H,22,23)(H,25,26);
    VUKBMIDXDNOSLK-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4C
    COCC4)C(=O)O; O=C(O)c1cc(cc2[NH]c(CN3CCO
    CC3)nc12)c1ccc(C)cc1Cl; Cc1ccc(c(Cl)c1)c
    2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O    		 (6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid
    43256
    YQM
    CHEMBL4597183
    ZINC000200151468    		 1 C27 H31 F N4 O8 InChI=1S/C27H31FN4O8/c1-3
    1(2)20-13-8-11-7-12-14(28
    )9-15(30-16(33)10-32-5-3-
    4-6-32)21(34)18(12)22(35)
    17(11)24(37)27(13,40)25(3
    8)19(23(20)36)26(29)39/h9
    ,11,13,20,34-35,38,40H,3-
    8,10H2,1-2H3,(H2,29,39)(H
    ,30,33)/t11-,13-,20-,27-/
    m0/s1;
    AKLMFDDQCHURPW-ISIOAQNYSA-N    		 CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5
    CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O
    )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C
    (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O
    )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4
    c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C
    @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[
    C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@
    ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)
    C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F    		 Eravacycline
    43257
    YQN    		 4 C28 H33 N5 O4 InChI=1S/C28H33N5O4/c1-28
    (2,3)19-11-13-21(14-12-19
    )33(26(36)22-17-30-27(37)
    32-24(22)34)23(18-8-7-15-
    29-16-18)25(35)31-20-9-5-
    4-6-10-20/h7-8,11-17,20,2
    2-23H,4-6,9-10H2,1-3H3,(H
    ,31,35)(H,32,34,37)/t22-,
    23-/m0/s1;
    IZDUHWAQOVIQDS-GOTSBHOMSA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O; CC(C)(
    C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CC
    CCC3)C(=O)C4C=NC(=O)NC4=O; CC(C)(C)c1ccc
    (cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4
    C=NC(=O)NC4=O; CC(C)(C)c1ccc(cc1)N([C@H]
    (C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC
    (=O)NC4=O    		 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide
    43258
    YQO    		 2 C13 H10 Cl2 N2 O3 InChI=1S/C13H10Cl2N2O3/c1
    4-7-1-2-8(9(15)5-7)10-6-1
    3(20-17-10)4-3-11(18)16-1
    2(13)19/h1-2,5H,3-4,6H2,(
    H,16,18,19)/t13-/m0/s1;
    KFAVXUHSPFYSLI-ZDUSSCGKSA-N    		 c1cc(c(cc1Cl)Cl)C2=NOC3(C2)CCC(=O)NC3=O;
    Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O)
    C2; c1cc(c(cc1Cl)Cl)C2=NO[C@]3(C2)CCC(=O
    )NC3=O; Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC(
    =O)NC3=O)C2    		 (5S)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    43259
    YQP    		 4 C14 H21 N3 O7 S InChI=1S/C14H21N3O7S/c1-2
    5(5-3-7(15)13(21)22)6-8-1
    0(19)11(20)12(24-8)17-4-2
    -9(18)16-14(17)23/h2,4,7-
    8,10-12,19-20H,1,3,5-6,15
    H2,(H,21,22)(H,16,18,23)/
    t7-,8+,10+,11+,12+,25-/m0
    /s1;
    HBPDMWXHIXRRKQ-GGUSWIIGSA-N    		 N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O
    )N2C=CC(=O)NC2=O)C(O)=O; C=S(CC[C@@H](C(
    =O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C
    =CC(=O)NC2=O)O)O; N[C@@H](CC[S](=C)C[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=
    O)C(O)=O; O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(
    =O)NC2=O)C(O)C1O; C=S(CCC(C(=O)O)N)CC1C(
    C(C(O1)N2C=CC(=O)NC2=O)O)O    		 (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid
    43260
    YQQ    		 2 C19 H16 Br N3 O4 S InChI=1S/C19H16BrN3O4S/c2
    0-12-4-5-16(24)15(7-12)18
    (27)21-9-11-2-1-3-13(6-11
    )22-19-23-14(10-28-19)8-1
    7(25)26/h1-7,10,24H,8-9H2
    ,(H,21,27)(H,22,23)(H,25,
    26);
    CANFWKOSIVKKCK-UHFFFAOYSA-N    		 Brc1cc(c(O)cc1)C(=O)NCc1cc(ccc1)Nc1nc(cs
    1)CC(=O)O; OC(=O)Cc1csc(Nc2cccc(CNC(=O)c
    3cc(Br)ccc3O)c2)n1; c1cc(cc(c1)Nc2nc(cs2
    )CC(=O)O)CNC(=O)c3cc(ccc3O)Br    		 (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid
    43261
    YQR    		 1 C22 H25 N5 O4 InChI=1S/C22H25N5O4/c1-12
    (27-11-22(31-21(27)30)6-1
    3(7-22)8-23)15-4-3-5-16-1
    7(14-9-24-26(2)10-14)19(2
    0(28)29)25-18(15)16/h3-5,
    9-10,12-13,25H,6-8,11,23H
    2,1-2H3,(H,28,29)/t12-,13
    -,22-/m0/s1;
    BKNRKINLTFUPKK-MZFXBISCSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O
    )O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2(C
    [CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4c5cnn(C)c5; CC(c1cccc2c1[nH]c(c2c3cnn(c
    3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](
    N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5cnn(C)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    43262
    YQS    		 1 C10 H17 N2 O13 P3 S InChI=1S/C10H17N2O13P3S/c
    1-5-3-12(10(15)11-9(5)14)
    8-2-6(13)7(23-8)4-22-28(2
    1,29)25-27(19,20)24-26(16
    ,17)18/h3,6-8,13H,2,4H2,1
    H3,(H,19,20)(H,21,29)(H,1
    1,14,15)(H2,16,17,18)/t6-
    ,7+,8+,28-/m0/s1;
    PXHHTOSRELKWOE-ISVKTPMGSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OP(=
    O)(O)OP(=O)(O)O)S)O; CC1=CN(C(=O)NC1=O)[
    C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(OP(=O)
    (O)OP(=O)(O)O)S)O; CC1=CN([C@H]2C[C@H](O
    )[C@@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)
    (O)=O)O2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O
    )[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O2)C(=O)NC1=O    		 [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate
    43263
    YQT    		 1 C16 H11 N3 InChI=1S/C16H11N3/c1-4-17
    -5-2-11(1)15-10-19-16-8-1
    3-9-18-6-3-12(13)7-14(15)
    16/h1-10,19H;
    DFIYULDPYGDCHT-UHFFFAOYSA-N    		 [nH]1cc(c2ccncc2)c3cc4ccncc4cc13; c1cncc
    c1c2c[nH]c3c2cc4ccncc4c3    		 3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline
    43264
    YQU    		 1 C23 H19 Cl N2 O2 InChI=1S/C23H19ClN2O2/c1-
    15-7-8-18(20(24)11-15)17-
    12-19(23(27)28)22-21(13-1
    7)25-14-26(22)10-9-16-5-3
    -2-4-6-16/h2-8,11-14H,9-1
    0H2,1H3,(H,27,28);
    PJTHFHWPRCRNHR-UHFFFAOYSA-N    		 Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O
    )c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn
    3CCc4ccccc4)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3
    ncn(CCc4ccccc4)c3c(c2)C(O)=O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
    43265
    YQV
    CHEMBL5081163    		 1 C42 H59 F N6 O6 S InChI=1S/C42H59FN6O6S/c1-
    4-39(50)48-24-35-23-34(48
    )25-49(35)56(52,53)36-14-
    12-33(13-15-36)47-27-41(2
    8-47,55-3)26-46-20-16-30(
    17-21-46)42(29-45-18-7-19
    -45,31-8-5-9-32(43)22-31)
    37-10-6-11-38(37)44-40(51
    )54-2/h5,8-9,12-15,22,30,
    34-35,37-38H,4,6-7,10-11,
    16-21,23-29H2,1-3H3,(H,44
    ,51)/t34-,35-,37-,38-,42-
    /m0/s1;
    STSQDMRLPJISBS-SZDLQPMWSA-N    		 CCC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c3cc
    c(cc3)N4CC(C4)(CN5CCC(CC5)[C@@](CN6CCC6)
    (c7cccc(c7)F)[C@H]8CCC[C@@H]8NC(=O)OC)OC
    ; O=S(=O)(c1ccc(cc1)N1CC(CN2CCC(CC2)C(CN
    2CCC2)(c2cccc(F)c2)C2CCCC2NC(=O)OC)(OC)C
    1)N1CC2CC1CN2C(=O)CC; CCC(=O)N1C[CH]2C[C
    H]1CN2[S](=O)(=O)c3ccc(cc3)N4C[C](CN5CC[
    CH](CC5)[C](CN6CCC6)([CH]7CCC[CH]7NC(=O)
    OC)c8cccc(F)c8)(C4)OC; CCC(=O)N1CC2CC1CN
    2S(=O)(=O)c3ccc(cc3)N4CC(C4)(CN5CCC(CC5)
    C(CN6CCC6)(c7cccc(c7)F)C8CCCC8NC(=O)OC)O
    C; CCC(=O)N1C[C@@H]2C[C@H]1CN2[S](=O)(=O
    )c3ccc(cc3)N4C[C@](CN5CC[C@@H](CC5)[C@](
    CN6CCC6)([C@H]7CCC[C@@H]7NC(=O)OC)c8cccc
    (F)c8)(C4)OC    		 methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate
    43266
    YQW    		 1 C22 H23 N5 O5 InChI=1S/C22H23N5O5/c1-11
    (27-10-22(32-21(27)31)6-1
    2(7-22)8-23)14-3-2-4-15-1
    7(13-5-16(28)26-24-9-13)1
    9(20(29)30)25-18(14)15/h2
    -5,9,11-12,25H,6-8,10,23H
    2,1H3,(H,26,28)(H,29,30)/
    t11-,12-,22-/m0/s1;
    CGFMMSFCBYQRSU-IBILFNBTSA-N    		 CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)
    O)N4CC5(CC(C5)CN)OC4=O; C[C@@H](c1cccc2c
    1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(
    C5)CN)OC4=O; C[CH](N1C[C]2(C[CH](CN)C2)O
    C1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN
    =C5; C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O
    )c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid
    43267
    YQY
    CHEMBL2146888
    ZINC000060325246    		 1 C17 H15 F3 I N3 O2 InChI=1S/C17H15F3IN3O2/c1
    8-11-3-2-10(16(25)24-7-17
    (26,6-22)8-24)15(14(11)20
    )23-13-4-1-9(21)5-12(13)1
    9/h1-5,23,26H,6-8,22H2;
    GLTAPZSWBNABCW-UHFFFAOYSA-N    		 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(
    CN)C3; c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O
    )N3CC(C3)(CN)O; NCC1(O)CN(C1)C(=O)c2ccc(
    F)c(F)c2Nc3ccc(I)cc3F    		 [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE
    43268
    YQZ    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c1-2-6
    -18-13-19(27)26-21(23-18)
    24-20(25-26)22-14-15-9-11
    -17(12-10-15)16-7-4-3-5-8
    -16/h3-5,7-13H,2,6,14H2,1
    H3,(H2,22,23,24,25);
    LHRSTBCKWMKJQO-UHFFFAOYSA-N    		 CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4cccc
    c4)N1; O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1
    ccccc1)CCC; CCCC1=CC(=O)n2nc(NCc3ccc(cc3
    )c4ccccc4)nc2N1    		 (8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43269
    YR0
    CHEMBL5190816    		 1 C31 H32 N6 O4 S InChI=1S/C31H32N6O4S/c1-3
    5(2)30(39)24-15-20-17-32-
    31(34-29(20)37(24)22-5-3-
    4-6-22)33-21-9-7-19(8-10-
    21)23-18-42-28-25(38)16-2
    6(41-27(23)28)36-11-13-40
    -14-12-36/h7-10,15-18,22H
    ,3-6,11-14H2,1-2H3,(H,32,
    33,34);
    XJKTXWSMMWPNTP-UHFFFAOYSA-N    		 O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc
    5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7; CN(C)
    C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cc4)c5
    csc6c5OC(=CC6=O)N7CCOCC7; CN(C)C(=O)c1cc
    2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CC
    OCC6)nc2n1C7CCCC7    		 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    43270
    YR1
    CHEMBL1236913
    ZINC000008763911    		 1 C24 H16 N2 O8 InChI=1S/C24H16N2O8/c27-1
    8-11-10-16(12-17(18)24(31
    )32)25-20(13-6-8-15(9-7-1
    3)26(33)34)19(22(29)23(25
    )30)21(28)14-4-2-1-3-5-14
    /h1-12,20,27,29H,(H,31,32
    )/t20-/m0/s1;
    SHWIONPIUOUFNT-FQEVSTJZSA-N    		 OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([
    O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4; [O-][N
    +](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)
    c(C(=O)O)c2)C(=O)c4ccccc4; c1ccc(cc1)C(=
    O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O
    -])c4ccc(c(c4)C(=O)O)O)O; c1ccc(cc1)C(=O
    )C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4
    ccc(c(c4)C(=O)O)O)O; OC(=O)c1cc(ccc1O)N2
    [C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=
    O)C(=O)c4ccccc4    		 2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
    43271
    YR2
    CHEMBL5314471    		 2 C25 H26 N8 O InChI=1S/C25H26N8O/c26-22
    -16-5-1-2-8-19(16)34-25(2
    2)9-13-32(14-10-25)20-15-
    28-21-23(29-20)30-31-24(2
    1)33-12-4-6-17-18(33)7-3-
    11-27-17/h1-3,5,7-8,11,15
    ,22H,4,6,9-10,12-14,26H2,
    (H,29,30,31)/t22-/m1/s1;
    RGCGBFIARQENML-JOCHJYFZSA-N    		 c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n
    4)[nH]nc5N6CCCc7c6cccn7)N; N[C@@H]1c2ccc
    cc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncc
    cc67)n4; c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cn
    c5c(n4)[nH]nc5N6CCCc7c6cccn7)N; N[CH]1c2
    ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7
    ncccc67)n4; NC1c2ccccc2OC21CCN(CC2)c1cnc
    2c(n[NH]c2n1)N1CCCc2ncccc21    		 (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
    43272
    YR3
    CHEMBL272304
    ZINC000028528432    		 1 C28 H42 O5 InChI=1S/C28H42O5/c1-8-28
    (9-2,21-10-12-24(19(3)14-
    21)32-17-23(30)16-29)22-1
    1-13-25(20(4)15-22)33-18-
    26(31)27(5,6)7/h10-15,23,
    26,29-31H,8-9,16-18H2,1-7
    H3/t23-,26-/m0/s1;
    AIKLCYAFOOBGEV-OZXSUGGESA-N    		 CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2
    )C)OCC(C(C)(C)C)O; CCC(CC)(c1ccc(OC[CH](
    O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)
    c2; CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c
    2ccc(OC[C@H](O)C(C)(C)C)c(C)c2; CCC(CC)(
    c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)O
    C[C@@H](C(C)(C)C)O; O(c1ccc(cc1C)C(c2ccc
    (OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO    		 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol;
    (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol
    43273
    YR4
    CHEMBL1834893
    ZINC000072126171    		 1 C29 H44 O5 InChI=1S/C29H44O5/c1-8-29
    (9-2,23-11-13-26(21(4)17-
    23)34-24(18-31)14-15-30)2
    2-10-12-25(20(3)16-22)33-
    19-27(32)28(5,6)7/h10-13,
    16-17,24,27,30-32H,8-9,14
    -15,18-19H2,1-7H3/t24-,27
    +/m1/s1;
    DKNLNQKPISQAEP-SQHAQQRYSA-N    		 CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc
    c(c(c2)C)OC(CCO)CO; CCC(CC)(c1ccc(c(c1)C
    )OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)O[C@H]
    (CCO)CO; CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)
    C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2; CC
    C(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2c
    cc(O[CH](CO)CCO)c(C)c2; O(c1ccc(cc1C)C(c
    2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)C
    CO    		 (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
    43274
    YR5    		 3 C15 H16 F N2 O7 P InChI=1S/C15H16FN2O7P/c1-
    8-14(19)13(10(5-17-8)7-25
    -26(22,23)24)6-18-12-3-9(
    15(20)21)2-11(16)4-12/h2-
    5,18-19H,6-7H2,1H3,(H,20,
    21)(H2,22,23,24);
    RBMMNDMOXOAIQD-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(cc(c2)F)
    C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(
    F)cc(c2)C(O)=O)c1O; Oc1c(CNc2cc(cc(F)c2)
    C(=O)O)c(cnc1C)COP(=O)(O)O    		 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid
    43275
    YR6    		 2 C19 H14 F N5 O5 S InChI=1S/C19H14FN5O5S/c1-
    10-14(8-23-30-10)17(26)13
    (7-21)18(27)25-19-22-9-15
    (31(2,28)29)16(24-19)11-4
    -3-5-12(20)6-11/h3-6,8-9,
    26H,1-2H3,(H,22,24,25,27)
    /b17-13-;
    KHDIFRJVCJOWNQ-LGMDPLHJSA-N    		 Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F
    )c2)c(cn1)S(C)(=O)=O; Cc1c(cno1)/C(=C(\C
    #N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=
    O)C)/O; Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c
    (n2)c3cccc(F)c3)[S](C)(=O)=O; Cc1c(cno1)
    C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(
    =O)(=O)C)O; Cc1oncc1\C(O)=C(/C#N)C(=O)Nc
    2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O    		 (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
    43276
    YR7
    CHEMBL5196154    		 2 C23 H39 F N6 O2 InChI=1S/C23H39FN6O2/c1-2
    -3-12-25-23-26-16-20(21(2
    9-23)27-17-5-7-19(31)8-6-
    17)22(32)28-18-9-14-30(15
    -10-18)13-4-11-24/h16-19,
    31H,2-15H2,1H3,(H,28,32)(
    H2,25,26,27,29)/t17-,19-;
    KOWRWJFANSWOCN-UAPYVXQJSA-N    		 CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[CH]3
    CC[CH](O)CC3)n1; CCCCNc1ncc(C(=O)NC2CCN(
    CCCF)CC2)c(N[C@H]3CC[C@H](O)CC3)n1; CCCC
    Nc1ncc(c(n1)NC2CCC(CC2)O)C(=O)NC3CCN(CC3
    )CCCF; OC1CCC(CC1)Nc1nc(NCCCC)ncc1C(=O)N
    C1CCN(CCCF)CC1    		 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide
    43277
    YR8    		 1 C25 H29 F N2 O5 S InChI=1S/C25H29FN2O5S/c1-
    15(33-13-16-8-10-27-11-9-
    16)19-4-3-5-20-22(24(25(2
    9)30)28-23(19)20)17-6-7-1
    8(21(26)12-17)14-34(2,31)
    32/h3-7,12,15-16,27-28H,8
    -11,13-14H2,1-2H3,(H,29,3
    0)/t15-/m0/s1;
    SWCGWGMQDNKNCV-HNNXBMFYSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)OCC4CCNCC4; C[CH](OCC1CCNCC1
    )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=
    O)=O)c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3
    ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4
    ; C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=
    O)c3c4ccc(C[S](C)(=O)=O)c(F)c4    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
    43278
    YRA
    CHEMBL4117935    		 1 C16 H17 Cl N2 O InChI=1S/C16H17ClN2O/c17-
    15-10-12(11-19-9-8-16(18)
    20)6-7-14(15)13-4-2-1-3-5
    -13/h1-7,10,19H,8-9,11H2,
    (H2,18,20);
    ZYJVPHMDRCBKBZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N; NC(=O)
    CCNCc1ccc(c(Cl)c1)c2ccccc2    		 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide
    43279
    YRB    		 1 C40 H71 N7 O9 InChI=1S/C40H71N7O9/c1-14
    -23(7)20-27-39(55)44(11)2
    6(10)38(54)47-19-17-16-18
    -28(47)34(50)43-30(32(48)
    21(3)4)35(51)42-29(24(8)1
    5-2)40(56)45(12)25(9)37(5
    3)46(13)31(36(52)41-27)33
    (49)22(5)6/h21-33,48-49H,
    14-20H2,1-13H3,(H,41,52)(
    H,42,51)(H,43,50)/t23-,24
    -,25-,26-,27-,28+,29+,30+
    ,31-,32+,33+/m0/s1;
    XAVQUYSPPUHEAK-ASAMJPPOSA-N    		 CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C)
    C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C
    (C)CC)C(=O)N(C)C(C)C(=O)N1C; CC[CH](C)C[
    CH]1NC(=O)[CH]([CH](O)C(C)C)N(C)C(=O)[CH
    ](C)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH]2
    CCCCN2C(=O)[CH](C)N(C)C1=O)[CH](O)C(C)C)
    [CH](C)CC; CCC(C)CC1C(=O)N(C(C(=O)N2CCCC
    C2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O
    )N1)C(C(C)C)O)C)C)C)C(C)CC)C(C(C)C)O)C)C
    ; CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)
    C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC
    (=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C
    )N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC; CC[
    C@H](C)C[C@H]1C(=O)N([C@H](C(=O)N2CCCC[C
    @@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C
    @H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O)
    C)C)C)[C@@H](C)CC)[C@@H](C(C)C)O)C)C    		 (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone
    43280
    YRC    		 1 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-13
    (30-12-26(35-25(30)34)8-1
    4(9-26)10-27)17-3-2-4-19-
    20(22(24(32)33)29-21(17)1
    9)15-5-6-18-16(7-15)11-28
    -23(18)31/h2-7,13-14,29H,
    8-12,27H2,1H3,(H,28,31)(H
    ,32,33)/t13-,14-,26-/m0/s
    1;
    KZULCUQDDHEBJP-SYMLIENRSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5; CC(c1
    cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)
    N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c1[
    nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC
    (C6)CN)OC5=O; C[C@H](N1C[C@]2(C[C@@H](CN
    )C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6
    C(=O)NCc6c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)-1~{H}-indole-2-carboxylic acid
    43281
    YRE
    CHEMBL5173314    		 18 C32 H47 N5 O6 InChI=1S/C32H47N5O6/c38-2
    9-12-6-14-37(29)28-22-23-
    7-5-10-25(21-23)43-18-4-3
    -11-26(30(39)33-24-8-1-2-
    9-24)34-31(40)27(35-32(28
    )41)13-15-36-16-19-42-20-
    17-36/h5,7,10,21,24,26-28
    H,1-4,6,8-9,11-20,22H2,(H
    ,33,39)(H,34,40)(H,35,41)
    /t26-,27-,28-/m0/s1;
    UGEFECOTMZPOER-KCHLEUMXSA-N    		 O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[C
    H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3; c1
    cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCC
    C3=O)CCN4CCOCC4)C(=O)NC5CCCC5; O=C1CCCN1
    C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=
    O)C(=O)NC1CCCC1)c2; O=C1CCCN1[C@H]2Cc3cc
    cc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2
    =O)C(=O)NC5CCCC5)c3; c1cc2cc(c1)OCCCC[C@
    H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O
    )CCN4CCOCC4)C(=O)NC5CCCC5    		 (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
    43282
    YRF    		 1 C25 H28 F N5 O6 S InChI=1S/C25H28FN5O6S/c1-
    13(31-12-16(37-25(31)34)1
    1-30-9-15(27)10-30)17-4-3
    -5-18-21(23(24(32)33)28-2
    2(17)18)14-6-7-20(19(26)8
    -14)29-38(2,35)36/h3-8,13
    ,15-16,28-29H,9-12,27H2,1
    -2H3,(H,32,33)/t13-,16?/m
    0/s1;
    LRAMOIQYSFJRDT-KNVGNIICSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@@
    H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N; C[C@H
    ](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5;
    C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)
    c5    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    43283
    YRG
    CHEMBL364748
    DB08760
    ZINC000013671687    		 1 C15 H13 Cl O3 InChI=1S/C15H13ClO3/c16-1
    2-6-8-13(9-7-12)19-14(15(
    17)18)10-11-4-2-1-3-5-11/
    h1-9,14H,10H2,(H,17,18)/t
    14-/m0/s1;
    CPBLTMSKPQDJPW-AWEZNQCLSA-N    		 OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2; OC(=
    O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2; c1ccc(c
    c1)CC(C(=O)O)Oc2ccc(cc2)Cl; c1ccc(cc1)C[
    C@@H](C(=O)O)Oc2ccc(cc2)Cl; Clc2ccc(OC(C
    (=O)O)Cc1ccccc1)cc2    		 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
    43284
    YRI    		 4 C30 H32 Br2 N4 O3 InChI=1S/C30H32Br2N4O3/c1
    -17-29(18(2)39-34-17)19-7
    -14-26-25(15-19)33-30(36(
    26)20-8-11-22(38-3)12-9-2
    0)27-5-4-6-28(37)35(27)21
    -10-13-23(31)24(32)16-21/
    h7,10,13-16,20,22,27H,4-6
    ,8-9,11-12H2,1-3H3/t20-,2
    2+,27-/m0/s1;
    FMIALMAOMCXKFR-ZIHSNCGMSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)O
    C)[C@@H]5CCCC(=O)N5c6ccc(c(c6)Br)Br; CO[
    C@@H]1CC[C@@H](CC1)n2c(nc3cc(ccc23)c4c(C
    )onc4C)[C@@H]5CCCC(=O)N5c6ccc(Br)c(Br)c6
    ; CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(
    C)onc4C)[CH]5CCCC(=O)N5c6ccc(Br)c(Br)c6;
    Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccc(Br
    )c(Br)c3)n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on
    1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CCCC(
    =O)N5c6ccc(c(c6)Br)Br    		 (6S)-1-(3,4-dibromophenyl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one
    43285
    YRJ    		 2 C18 H22 N4 O10 P InChI=1S/C18H21N4O10P/c23
    -15-14(10-31-33(28,29)30)
    32-17(16(15)24)21-7-1-2-1
    1(9-21)8-19-18(25)20-12-3
    -5-13(6-4-12)22(26)27/h1-
    7,9,14-17,23-24H,8,10H2,(
    H3-,19,20,25,28,29,30)/p+
    1/t14-,15-,16-,17-/m1/s1;
    OCUAXUHZRNUDEK-QBPKDAKJSA-O    		 c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+
    ](=O)[O-]; c1cc(c[n+](c1)C2C(C(C(O2)COP(
    =O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O
    -]; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+
    ]([O-])=O)c2; [O-][N+](=O)c1ccc(cc1)NC(=
    O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=
    O)c2    		 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
    43286
    YRK    		 1 C24 H26 N4 O6 InChI=1S/C24H26N4O6/c1-12
    (28-11-24(34-23(28)32)7-1
    3(8-24)9-25)15-4-3-5-16-1
    8(20(22(30)31)27-19(15)16
    )14-6-17(33-2)21(29)26-10
    -14/h3-6,10,12-13,27H,7-9
    ,11,25H2,1-2H3,(H,26,29)(
    H,30,31)/t12-,13-,24-/m0/
    s1;
    GPHDBHLNQMSHHX-ORPWPGRKSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cc(c(nc3)O)OC
    )C(=O)O)N4CC5(CC(C5)CN)OC4=O; CC(c1cccc2
    c1[nH]c(c2c3cc(c(nc3)O)OC)C(=O)O)N4CC5(C
    C(C5)CN)OC4=O; COc1cc(cnc1O)c2c([nH]c3c(
    cccc23)[C@H](C)N4C[C@]5(C[C@@H](CN)C5)OC
    4=O)C(O)=O; COc1cc(cnc1O)c2c([nH]c3c(ccc
    c23)[CH](C)N4C[C]5(C[CH](CN)C5)OC4=O)C(O
    )=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-methoxy-6-oxidanyl-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    43287
    YRL
    CHEMBL53566
    DB16855
    ZINC000000164581    		 3 C8 H10 O2 InChI=1S/C8H10O2/c9-6-5-7
    -1-3-8(10)4-2-7/h1-4,9-10
    H,5-6H2;
    YCCILVSKPBXVIP-UHFFFAOYSA-N    		 Oc1ccc(cc1)CCO; OCCc1ccc(O)cc1; c1cc(ccc
    1CCO)O    		 4-(2-hydroxyethyl)phenol;
    p-tyrosol
    43288
    YRM
    CHEMBL4853212    		 2 C17 H18 F3 N5 O2 InChI=1S/C17H18F3N5O2/c1-
    15(2)8-24(4-3-16(15)13(26
    )22-14(27)23-16)12-6-10(1
    7(18,19)20)5-11-7-21-9-25
    (11)12/h5-7,9H,3-4,8H2,1-
    2H3,(H2,22,23,26,27)/t16-
    /m1/s1;
    UBMTZODMRPHSBC-MRXNPFEDSA-N    		 CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4
    )C(F)(F)F)C; CC1(C)CN(CC[C@]12NC(=O)NC2=
    O)c3cc(cc4cncn34)C(F)(F)F; FC(F)(F)c1cc(
    n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1;
    CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3
    cnc4)C(F)(F)F)C; CC1(C)CN(CC[C]12NC(=O)N
    C2=O)c3cc(cc4cncn34)C(F)(F)F    		 (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
    43289
    YRO
    ZINC000095920974    		 2 C11 H16 N2 O4 InChI=1S/C11H16N2O4/c1-11
    (2,3)5-4-6-7(9(15)16)12-1
    0(17)13-8(6)14/h4-5H2,1-3
    H3,(H,15,16)(H2,12,13,14,
    17);
    HROWFJPIAGSCKL-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C; CC(
    C)(C)CCC1=C(NC(=O)NC1=O)C(O)=O; CC(C)(C)
    CCC1=C(NC(=O)NC1=O)C(=O)O    		 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    43290
    YRP    		 2 C22 H20 Cl F2 N3 O InChI=1S/C22H20ClF2N3O/c1
    -11(22(29)27-13-4-2-12(23
    )3-5-13)21-15-6-14(7-16(1
    5)21)28-10-26-19-8-17(24)
    18(25)9-20(19)28/h2-5,8-1
    1,14-16,21H,6-7H2,1H3,(H,
    27,29)/t11-,14-,15-,16+,2
    1+/m1/s1;
    FVIXADGZFNVGRM-IDJJVQAESA-N    		 CC(C1C2C1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)
    Nc5ccc(cc5)Cl; C[C@H](C1[C@H]2[C@@H]1CC(
    C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)C
    l; C[CH]([CH]1[CH]2C[CH](C[CH]12)n3cnc4c
    c(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5; C[C@H](
    [C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F)
    c(F)cc34)C(=O)Nc5ccc(Cl)cc5; Clc1ccc(cc1
    )NC(=O)C(C)C1C2CC(CC21)n1cnc2cc(F)c(F)cc
    21    		 (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide
    43291
    YRQ    		 4 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(2-4
    )8(5,6)7/h3-4H,2H2,1H3,(H
    2,5,6,7)/t3-/m0/s1;
    AAZGNRIYIVFCOY-VKHMYHEASA-N    		 C[C@@H](CO)P(=O)(O)O; C[C@@H](CO)[P](O)(
    O)=O; C[CH](CO)[P](O)(O)=O; CC(CO)P(=O)(
    O)O    		 [(2S)-1-hydroxypropan-2-yl]phosphonic acid
    43292
    YRR
    ZINC000006613563    		 0 C5 H12 N O5 P InChI=1S/C5H12NO5P/c7-5-1
    -2-6-4(5)3-11-12(8,9)10/h
    4-7H,1-3H2,(H2,8,9,10)/t4
    -,5+/m1/s1;
    MEWWGEMXBXQSAB-UHNVWZDZSA-N    		 C1CNC(C1O)COP(=O)(O)O; C1CN[C@@H]([C@H]1
    O)COP(=O)(O)O; O=P(OCC1NCCC1O)(O)O; O[CH
    ]1CCN[CH]1CO[P](O)(O)=O; O[C@H]1CCN[C@@H
    ]1CO[P](O)(O)=O    		 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP
    43293
    YRT    		 1 C27 H29 F N4 O7 S InChI=1S/C27H29FN4O7S/c1-
    14(32-13-27(39-26(32)35)8
    -15(9-27)10-29)18-3-2-4-1
    9-22(24(25(33)34)30-23(18
    )19)16-5-6-21(20(28)7-16)
    31-40(36,37)17-11-38-12-1
    7/h2-7,14-15,17,30-31H,8-
    13,29H2,1H3,(H,33,34)/t14
    -,15-,27-/m0/s1;
    KKGZRIXMGYCVFQ-LKLRLBKWSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc(N[S](=O)(=O)C6COC6
    )c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)
    F)NS(=O)(=O)C4COC4)C(=O)O)N5CC6(CC(C6)CN
    )OC5=O; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC
    1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](=
    O)(=O)C6COC6)c(F)c5; C[C@@H](c1cccc2c1[n
    H]c(c2c3ccc(c(c3)F)NS(=O)(=O)C4COC4)C(=O
    )O)N5CC6(CC(C6)CN)OC5=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(oxetan-3-ylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    43294
    YRV    		 0 C11 H15 N O2 S InChI=1S/C11H15NO2S/c1-8-
    3-2-4-9(5-8)6-15-7-10(12)
    11(13)14/h2-5,10H,6-7,12H
    2,1H3,(H,13,14)/t10-/m0/s
    1;
    ZQJYENZJJPWXJK-JTQLQIEISA-N    		 Cc1cccc(CSC[C@H](N)C(O)=O)c1; O=C(O)C(N)
    CSCc1cccc(C)c1; Cc1cccc(c1)CSCC(C(=O)O)N
    ; Cc1cccc(c1)CSC[C@@H](C(=O)O)N; Cc1cccc
    (CSC[CH](N)C(O)=O)c1    		 S-[(3-methylphenyl)methyl]-L-cysteine
    43295
    YRW
    ZINC000030678199    		 0 C6 H7 N3 O InChI=1S/C6H7N3O/c7-5-3-9
    -2-1-4(5)6(8)10/h1-3H,7H2
    ,(H2,8,10);
    MRZUGOPPUMNHGA-UHFFFAOYSA-N    		 c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C(
    N)c1ccncc1N    		 3-aminopyridine-4-carboxamide
    43296
    YRX    		 1 C27 H31 F N4 O6 S InChI=1S/C27H31FN4O6S/c1-
    15(32-11-18(38-26(32)35)1
    0-31-13-27(2,29)14-31)19-
    5-4-6-20-22(24(25(33)34)3
    0-23(19)20)16-7-8-17(21(2
    8)9-16)12-39(3,36)37/h4-9
    ,15,18,30H,10-14,29H2,1-3
    H3,(H,33,34)/t15-,18-/m0/
    s1;
    WWAISRYXVOSNGI-YJBOKZPZSA-N    		 C[C@H](N1C[C@H](CN2CC(C)(N)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)
    c(F)c5; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c
    (c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5C
    C(C5)(C)N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c
    3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(
    C5)(C)N; C[CH](N1C[CH](CN2CC(C)(N)C2)OC1
    =O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)
    (=O)=O)c(F)c5    		 7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43297
    YRZ
    ZINC000095920931    		 6 C13 H18 N6 InChI=1S/C13H18N6/c1-2-9(
    8-14-5-1)17-12-10-3-6-15-
    13(10)19-11(18-12)4-7-16-
    19/h4,7,9,14-15H,1-3,5-6,
    8H2,(H,17,18)/t9-/m0/s1;
    BRLBLOAZCZCBIY-VIFPVBQESA-N    		 C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24; C1CNC[
    C@H](C1)Nc2nc3ccnn3c4NCCc24; n2c(c1c(NCC
    1)n3nccc23)NC4CCCNC4; c1cnn2c1nc(c3c2NCC
    3)NC4CCCNC4; c1cnn2c1nc(c3c2NCC3)N[C@H]4
    CCCNC4    		 N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
    43298
    YS1
    CHEMBL2088336
    ZINC000084730375    		 1 C15 H18 N2 O7 P2 InChI=1S/C15H18N2O7P2/c18
    -25(19,20)15(26(21,22)23)
    17-14-9-11(7-8-16-14)10-1
    -3-12(4-2-10)24-13-5-6-13
    /h1-4,7-9,13,15H,5-6H2,(H
    ,16,17)(H2,18,19,20)(H2,2
    1,22,23);
    MYPRZOLXSMRMEV-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1nccc(c1)c3ccc(OC2CC2)cc3)P
    (=O)(O)O; O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(
    OC3CC3)cc2)[P](O)(O)=O; c1cc(ccc1c2ccnc(
    c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3    		 [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
    43299
    YS2
    CHEMBL1212956
    ZINC000058538292    		 1 C24 H38 O3 InChI=1S/C24H38O3/c1-16(6
    -5-13-25)20-10-11-21-19(7
    -4-12-24(20,21)3)9-8-18-1
    4-22(26)17(2)23(27)15-18/
    h8-9,16,20-23,25-27H,2,4-
    7,10-15H2,1,3H3/b19-9+/t1
    6-,20-,21+,22-,23-,24-/m1
    /s1;
    JPGZPBYJMAWTHF-HCMYXCKPSA-N    		 C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)
    =C/C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC
    O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
    ; C[C@H](CCCO)[C@H]1CC[C@@H]\2[C@@]1(CCC
    /C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C
    [CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3
    C[CH](O)C(=C)[CH](O)C3; OC3C(=C)\C(O)C/C
    (=C\C=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43300
    YS3
    CHEMBL1214510
    ZINC000058583723    		 1 C26 H42 O3 InChI=1S/C26H42O3/c1-17(1
    2-14-25(3,4)29)21-10-11-2
    2-20(7-6-13-26(21,22)5)9-
    8-19-15-23(27)18(2)24(28)
    16-19/h8-9,17,21-24,27-29
    H,2,6-7,10-16H2,1,3-5H3/b
    20-9+/t17-,21-,22+,23-,24
    -,26-/m1/s1;
    JLJBOAPFTSKXIR-PXIOBPQKSA-N    		 C[CH](CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)C(=C)[CH](O)C3; C[C@H](CC
    C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C
    \C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; C[C@H]
    (CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)
    =C\C=C3C[C@@H](O)C(=C)[C@H](O)C3; CC(CCC
    (C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3
    )O)O)C; OC3C(=C)\C(O)C\C(=C\C=C1/CCCC2(C
    )C(C(C)CCC(O)(C)C)CCC12)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43301
    YS4
    CHEMBL2048241
    ZINC000084668835    		 5 C15 H20 N2 O7 P2 InChI=1S/C15H20N2O7P2/c1-
    10(2)24-13-5-3-11(4-6-13)
    12-7-8-16-14(9-12)17-15(2
    5(18,19)20)26(21,22)23/h3
    -10,15H,1-2H3,(H,16,17)(H
    2,18,19,20)(H2,21,22,23);
    DTXBFSJBRGLOHO-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P
    ](O)(O)=O)c2; CC(C)Oc1ccc(cc1)c2ccnc(c2)
    NC(P(=O)(O)O)P(=O)(O)O; O=P(O)(O)C(Nc1nc
    cc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O    		 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
    43302
    YS5
    CHEMBL2058274
    ZINC000084725316    		 1 C32 H54 O3 InChI=1S/C32H54O3/c1-7-10
    -12-26(21-32(35,8-2)9-3)2
    2(4)27-16-17-28-25(13-11-
    18-31(27,28)6)15-14-24-19
    -29(33)23(5)30(34)20-24/h
    14-15,22,26-30,33-35H,5,7
    -13,16-21H2,1-4,6H3/b25-1
    5+/t22-,26+,27-,28+,29-,3
    0-,31-/m1/s1;
    OILLQCLQUXHGBN-PWPPSVFISA-N    		 CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=
    C3CC(C(=C)C(C3)O)O)C; CCCC[C@@H](CC(CC)(
    CC)O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC
    2=CC=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CCCC
    [C@@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H
    ]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C
    @H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2
    (C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; CC
    CC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C(
    CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43303
    YS6
    ZINC000005594608    		 1 C6 H7 N3 S InChI=1S/C6H7N3S/c7-6(10)
    9-5-1-3-8-4-2-5/h1-4H,(H3
    ,7,8,9,10);
    HLOFIQOOOSRNFY-UHFFFAOYSA-N    		 NC(=S)Nc1ccncc1; c1cnccc1NC(=S)N 1-pyridin-4-ylthiourea
    43304
    YS7    		 2 C27 H49 N6 O12 P InChI=1S/C27H49N6O12P/c1-
    12-19(34)15(13(7-33-12)10
    -42-46(38,39)40)9-32-8-14
    -4-5-16(28)25(43-14)44-22
    -17(29)6-18(30)23(20(22)3
    5)45-26-21(36)24(31-3)27(
    2,37)11-41-26/h7,14,16-18
    ,20-26,31-32,34-37H,4-6,8
    -11,28-30H2,1-3H3,(H2,38,
    39,40)/t14-,16+,17-,18+,2
    0-,21+,22+,23-,24+,25+,26
    +,27-/m0/s1;
    RIDGEVUBNCTQEZ-IXQBVWJDSA-N    		 O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1
    )OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N;
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C
    @H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@
    H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O
    )=O)[C@@H]2O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC[C@@H]2CC[C@H]([C@H](O2)O[C@@H]3[C@H](
    C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([C@
    H]([C@@](CO4)(C)O)NC)O)N)N)N)O; CN[CH]1[
    CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH]
    (N)[CH](O[CH]3O[CH](CC[CH]3N)CNCc4c(O)c(
    C)ncc4CO[P](O)(O)=O)[CH]2O; Cc1c(c(c(cn1
    )COP(=O)(O)O)CNCC2CCC(C(O2)OC3C(CC(C(C3O
    )OC4C(C(C(CO4)(C)O)NC)O)N)N)N)O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
    43305
    YS8    		 4 C4 H11 O4 P InChI=1S/C4H11O4P/c1-3(2)
    4(5)9(6,7)8/h3-5H,1-2H3,(
    H2,6,7,8)/t4-/m1/s1;
    NCSVFERDDBHVCB-SCSAIBSYSA-N    		 CC(C)[CH](O)[P](O)(O)=O; CC(C)C(O)P(=O)(
    O)O; CC(C)[C@H](O)P(=O)(O)O; CC(C)[C@H](
    O)[P](O)(O)=O    		 [(1R)-1-hydroxy-2-methylpropyl]phosphonic acid
    43306
    YS9
    CHEMBL1214622
    ZINC000058541548    		 1 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(16-18-30(4,5)34)21(
    2)26-14-15-27-25(11-9-17-
    31(26,27)6)13-12-23-19-28
    (32)22(3)29(33)20-23/h12-
    13,21,24,26-29,32-34H,3,7
    -11,14-20H2,1-2,4-6H3/b25
    -13+/t21-,24+,26-,27+,28-
    ,29-,31-/m1/s1;
    RSXHMKSDJHHTDU-VWOHJUMJSA-N    		 CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C
    3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C
    \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC
    C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1
    CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C
    H](O)C3; CCCC[C@@H](CCC(C)(C)O)[C@@H](C)
    [C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@
    H](O)C(=C)[C@H](O)C3; CCCC[C@@H](CCC(C)(
    C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/
    C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C    		 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43307
    YSA
    CHEMBL1163085
    DB03325
    ZINC000016052371    		 11 C19 H23 N7 O8 S InChI=1S/C19H23N7O8S/c20-
    11(5-9-1-3-10(27)4-2-9)18
    (30)25-35(31,32)33-6-12-1
    4(28)15(29)19(34-12)26-8-
    24-13-16(21)22-7-23-17(13
    )26/h1-4,7-8,11-12,14-15,
    19,27-29H,5-6,20H2,(H,25,
    30)(H2,21,22,23)/t11-,12+
    ,14+,15+,19+/m0/s1;
    MJZAZMKENKZBAJ-QTOWJTHWSA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)
    O)N)O; N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(
    =O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)
    ncnc34; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    cnc4c(N)ncnc34; c1cc(ccc1CC(C(=O)NS(=O)(
    =O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O;
    O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)Cc4ccc(O)cc4    		 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE;
    TYROSYLADENYLATE
    43308
    YSB    		 1 C27 H28 F N3 O6 S InChI=1S/C27H28FN3O6S/c1-
    15(31-13-18(37-26(31)34)8
    -9-27(29)10-11-27)19-4-3-
    5-20-22(24(25(32)33)30-23
    (19)20)16-6-7-17(21(28)12
    -16)14-38(2,35)36/h3-7,12
    -13,15,30H,8-11,14,29H2,1
    -2H3,(H,32,33)/t15-/m0/s1;
    NFKRMUKGVPOZHM-HNNXBMFYSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N;
    CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)
    (=O)C)C(=O)O)N4C=C(OC4=O)CCC5(CC5)N; C[C
    H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH]c
    (C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5; C[
    C@H](N1C=C(CCC2(N)CC2)OC1=O)c3cccc4c3[nH
    ]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5    		 7-[(1~{S})-1-[5-[2-(1-azanylcyclopropyl)ethyl]-2-oxidanylidene-1,3-oxazol-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43309
    YSC
    CHEMBL4460886    		 2 C18 H23 N5 O9 S InChI=1S/C18H23N5O9S/c19-
    11(7-9-1-3-10(24)4-2-9)16
    (27)22-33(29,30)31-8-12-1
    4(25)15(26)17(32-12)23-6-
    5-13(20)21-18(23)28/h1-6,
    11-12,14-15,17,24-26H,7-8
    ,19H2,(H,22,27)(H2,20,21,
    28)/t11-,12+,14+,15+,17+/
    m0/s1;
    CKVJPUGSXWTYBR-LMWHNAIISA-N    		 c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)
    N3C=CC(=NC3=O)N)O)O)N)O; c1cc(ccc1C[C@@H
    ](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)N3C=CC(=NC3=O)N)O)O)N)O; N[CH](C
    c1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=NC3=O)N; N[C@@H]
    (Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O
    [C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    43310
    YSD
    CHEMBL2058272
    ZINC000084672155    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-6-28
    (31,7-2)16-14-19(3)23-12-
    13-24-22(9-8-15-27(23,24)
    5)11-10-21-17-25(29)20(4)
    26(30)18-21/h10-11,19,23-
    26,29-31H,4,6-9,12-18H2,1
    -3,5H3/b22-11+/t19-,23-,2
    4+,25-,26-,27-/m1/s1;
    CCJKDZZJQKPBID-IHLVXOQFSA-N    		 CCC(CC)(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=
    C)C(C3)O)O)C)O; CCC(CC)(CC[C@@H](C)[C@H]
    1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(
    =C)[C@@H](C3)O)O)C)O; OC3C(=C)\C(O)C/C(=
    C\C=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12)
    C3; CCC(O)(CC)CC[CH](C)[CH]1CC[CH]2C(CCC
    [C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC
    (O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C
    @]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3    		 (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    43311
    YSE
    CHEMBL1214508
    ZINC000058563680    		 1 C26 H42 O3 InChI=1S/C26H42O3/c1-5-20
    (12-14-27)17(2)22-10-11-2
    3-21(7-6-13-26(22,23)4)9-
    8-19-15-24(28)18(3)25(29)
    16-19/h8-9,17,20,22-25,27
    -29H,3,5-7,10-16H2,1-2,4H
    3/b21-9+/t17-,20+,22-,23+
    ,24-,25-,26-/m1/s1;
    MJSNOTROAGEHAK-HSPXBGPKSA-N    		 CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CCC(CCO)
    C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O
    )C; CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2
    /C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@
    H](O)C/3; CC[C@@H](CCO)[C@@H](C)[C@H]1CC
    [C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)
    [C@@H](C3)O)O)C    		 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    43312
    YSG
    CHEMBL4872194    		 1 C23 H19 Cl N4 O4 InChI=1S/C23H19ClN4O4/c1-
    2-6-32-18-8-14(7-16(24)10
    -18)19-9-15(20-12-26-23(3
    1)27-21(20)29)13-28(22(19
    )30)17-4-3-5-25-11-17/h3-
    5,7-13H,2,6H2,1H3,(H2,26,
    27,29,31);
    GJCBTWHGKCNYAB-UHFFFAOYSA-N    		 O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(
    OCCC)cc(Cl)c2)C(=O)N1; CCCOc1cc(Cl)cc(c1
    )C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
    ; CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3ccc
    nc3)C4=CNC(=O)NC4=O    		 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
    43313
    YSH
    CHEMBL169526
    DB03841
    ZINC000000007343    		 2 C16 H17 N3 O3 InChI=1S/C16H17N3O3/c1-16
    (2,3)10-22-14-5-4-13(6-11
    (14)7-17)19-9-12(8-18-19)
    15(20)21/h4-6,8-9H,10H2,1
    -3H3,(H,20,21);
    AETHRPHBGJAIBT-UHFFFAOYSA-N    		 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O;
    CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O;
    N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O    		 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID;
    Y-700
    43314
    YSI    		 2 C20 H24 N8 InChI=1S/C20H24N8/c1-14-9
    -22-20(25-17-11-23-27(2)1
    3-17)26-19(14)16-10-24-28
    (12-16)18(7-8-21)15-5-3-4
    -6-15/h9-13,15,18H,3-7H2,
    1-2H3,(H,22,25,26)/t18-/m
    1/s1;
    FEQOESZUGZISHK-GOSISDBHSA-N    		 Cn1cc(Nc2ncc(C)c(n2)c3cnn(c3)[C@H](CC#N)
    C4CCCC4)cn1; Cn1cc(Nc2ncc(C)c(n2)c3cnn(c
    3)[CH](CC#N)C4CCCC4)cn1; Cc1cnc(nc1c2cnn
    (c2)[C@H](CC#N)C3CCCC3)Nc4cnn(c4)C; Cc1c
    nc(nc1c2cnn(c2)C(CC#N)C3CCCC3)Nc4cnn(c4)
    C; Cn1cc(cn1)Nc1ncc(C)c(n1)c1cn(nc1)C(CC
    #N)C1CCCC1    		 (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile
    43315
    YSJ
    CHEMBL4867191    		 1 C27 H17 Cl2 F N4 O4 InChI=1S/C27H17Cl2FN4O4/c
    28-21-6-2-1-4-15(21)14-38
    -23-10-16(9-22(29)24(23)3
    0)19-8-17(20-12-32-27(37)
    33-25(20)35)13-34(26(19)3
    6)18-5-3-7-31-11-18/h1-13
    H,14H2,(H2,32,33,35,37);
    FBYZCSUBKCAJAK-UHFFFAOYSA-N    		 Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O; c1ccc(c(c1)C
    Oc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)
    C5=CNC(=O)NC5=O)Cl; Clc1ccccc1COc1cc(cc(
    Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O
    )NC1=O    		 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    43316
    YSK    		 1 C22 H20 F N3 O5 S InChI=1S/C22H20FN3O5S/c1-
    11(21-24-12(2)31-26-21)15
    -5-4-6-16-18(20(22(27)28)
    25-19(15)16)13-7-8-14(17(
    23)9-13)10-32(3,29)30/h4-
    9,11,25H,10H2,1-3H3,(H,27
    ,28)/t11-/m0/s1;
    KIPYOJMZYNOVAG-NSHDSACASA-N    		 Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c
    4)F)CS(=O)(=O)C)C(=O)O; C[CH](c1noc(C)n1
    )c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=
    O)=O)c(F)c4; C[C@H](c1noc(C)n1)c2cccc3c2
    [nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c
    4; Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c
    4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
    43317
    YSL
    CHEMBL3629552
    ZINC000263620625    		 1 C30 H50 O3 InChI=1S/C30H50O3/c1-5-6-
    7-8-10-24(16-18-31)21(2)2
    6-14-15-27-25(11-9-17-30(
    26,27)4)13-12-23-19-28(32
    )22(3)29(33)20-23/h12-13,
    21,24,26-29,31-33H,3,5-11
    ,14-20H2,1-2,4H3/b25-13+/
    t21-,24+,26-,27+,28-,29-,
    30-/m1/s1;
    JUQILRKVRIIJNO-FJOOTJEJSA-N    		 CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H]
    (C3)O)O)C; CCCCCC[C@@H](CCO)[C@@H](C)[C@
    H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H]
    (O)C(=C)[C@H](O)C3; CCCCCCC(CCO)C(C)C1CC
    C2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C; CCCC
    CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    43318
    YSM    		 1 C27 H18 Cl F N4 O4 InChI=1S/C27H18ClFN4O4/c2
    8-19-8-17(9-22(11-19)37-1
    5-16-3-1-4-20(29)7-16)23-
    10-18(24-13-31-27(36)32-2
    5(24)34)14-33(26(23)35)21
    -5-2-6-30-12-21/h1-14H,15
    H2,(H2,31,32,34,36);
    DGQRJEVFDWWDCX-UHFFFAOYSA-N    		 c1cc(cc(c1)F)COc2cc(cc(c2)Cl)C3=CC(=CN(C
    3=O)c4cccnc4)C5=CNC(=O)NC5=O; Fc1cccc(CO
    c2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5
    =CNC(=O)NC5=O)c1; Fc1cccc(c1)COc1cc(cc(C
    l)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)N
    C1=O    		 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    43319
    YSO
    CHEMBL2391619
    ZINC000082046794    		 1 C8 H6 N4 InChI=1S/C8H6N4/c9-4-5-2-
    1-3-6-7(5)8(10)12-11-6/h1
    -3H,(H3,10,11,12);
    KVXRKRURRSOVSJ-UHFFFAOYSA-N    		 c1cc(c2c(c1)[nH]nc2N)C#N; Nc1n[nH]c2cccc
    (C#N)c12; N#Cc1cccc2c1c(nn2)N    		 3-AMINO-1H-INDAZOLE-4-CARBONITRILE
    43320
    YSP    		 2 C28 H21 Cl N4 O4 InChI=1S/C28H21ClN4O4/c1-
    17-5-2-3-6-18(17)16-37-23
    -10-19(9-21(29)12-23)24-1
    1-20(25-14-31-28(36)32-26
    (25)34)15-33(27(24)35)22-
    7-4-8-30-13-22/h2-15H,16H
    2,1H3,(H2,31,32,34,36);
    CXKRCAINPQDWER-UHFFFAOYSA-N    		 Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)
    c4cccnc4)C5=CNC(=O)NC5=O; Cc1ccccc1COc1c
    c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN
    C(=O)NC1=O; Cc1ccccc1COc2cc(cc(c2)Cl)C3=
    CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O    		 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    43321
    YSQ    		 0 C29 H25 N7 O2 InChI=1S/C29H23N7O2/c1-35
    -16-14-20(22-8-3-5-12-26(
    22)35)18-30-33-28(37)24-1
    0-7-11-25(32-24)29(38)34-
    31-19-21-15-17-36(2)27-13
    -6-4-9-23(21)27/h3-19H,1-
    2H3/p+2;
    CVURQMOLKNHXLB-UHFFFAOYSA-P    		 O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1
    )C(=O)N/N=C/c1cc[n+](C)c2ccccc21; C[n+]1
    c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N=
    C/c4c5c([n+](cc4)C)cccc5)cccc2; C[n+]1cc
    c(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=C
    c4cc[n+](c5c4cccc5)C; C[n+]1ccc(\C=N\NC(
    =O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccc
    cc34)c5ccccc15; C[n+]1ccc(C=NNC(=O)c2ccc
    c(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccc
    cc15    		 4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium)
    43322
    YSR    		 1 C26 H28 N6 O6 S InChI=1S/C26H28N6O6S/c1-1
    4(32-13-18(38-26(32)35)12
    -31-10-17(28)11-31)19-4-3
    -5-20-22(24(25(33)34)29-2
    3(19)20)15-6-7-21(16(8-15
    )9-27)30-39(2,36)37/h3-8,
    14,17-18,29-30H,10-13,28H
    2,1-2H3,(H,33,34)/t14-,18
    ?/m0/s1;
    BOVDUXOTLWXHQC-PIVQAISJSA-N    		 C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3
    [nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)
    C#N; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)
    NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
    ; C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)
    c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3ccc
    (c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)
    CN5CC(C5)N    		 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    43323
    YSS
    ZINC000027639433    		 1 C21 H34 O5 InChI=1S/C21H34O5/c1-3-4-
    9-13-21(2,26)14-12-17-16(
    18(22)15-19(17)23)10-7-5-
    6-8-11-20(24)25/h5,7,12,1
    4,16-18,22,26H,3-4,6,8-11
    ,13,15H2,1-2H3,(H,24,25)/
    b7-5-,14-12+/t16-,17-,18+
    ,21-/m1/s1;
    CTXLUMAOXBULOZ-BKVRKCTKSA-N    		 CCCCC[C@](C)(/C=C/[C@@H]1[C@H]([C@H](CC1
    =O)O)C/C=C\CCCC(=O)O)O; OC1CC(=O)C(/C=C/
    C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O; CCCCC[C]
    (C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)
    CC1=O; CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCC
    CC(=O)O)O; CCCCC[C@@](C)(O)/C=C/[C@@H]1[
    C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O    		 15R-methyl-prostaglandin D2;
    (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid
    43324
    YSU
    CHEMBL4558119    		 2 C18 H22 N4 O10 S InChI=1S/C18H22N4O10S/c19
    -11(7-9-1-3-10(23)4-2-9)1
    6(27)21-33(29,30)31-8-12-
    14(25)15(26)17(32-12)22-6
    -5-13(24)20-18(22)28/h1-6
    ,11-12,14-15,17,23,25-26H
    ,7-8,19H2,(H,21,27)(H,20,
    24,28)/t11-,12+,14+,15+,1
    7+/m0/s1;
    WEMPOZWVESAOCV-LMWHNAIISA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O
    )O)N)O; N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=
    O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3
    C=CC(=O)NC3=O; N[CH](Cc1ccc(O)cc1)C(=O)N
    [S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3
    C=CC(=O)NC3=O; c1cc(ccc1CC(C(=O)NS(=O)(=
    O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)N)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    43325
    YSV
    CHEMBL1214620
    ZINC000004394163    		 2 C27 H44 O3 InChI=1S/C27H44O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h10-11,18,22-25,
    28-30H,2,6-9,12-17H2,1,3-
    5H3/b21-11+/t18-,22-,23+,
    24-,25-,27-/m1/s1;
    UHMPCVGLSKFXHR-JUTHDLPNSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(
    =C)C(C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1
    CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)
    C(=C)[C@H](O)C/3; C[C@H](CCCC(C)(C)O)[C@
    H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](
    C(=C)[C@@H](C3)O)O)C; C[CH](CCCC(C)(C)O)
    [CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(
    =C)[CH](O)C3; OC(C)(C)CCCC(C)C1CCC2C1(CC
    CC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C    		 (1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2- methylenecyclohexane-1,3-diol;
    2-methylidene-19-nor-1alpha,25-dihydroxyvitamin D3
    43326
    YSW
    ZINC000085773348    		 1 C29 H58 N O8 P InChI=1S/C29H58NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    8(31)35-25-27(26-37-39(33
    ,34)36-24-23-30)38-29(32)
    22-20-18-16-14-12-10-8-6-
    4-2/h27H,3-26,30H2,1-2H3,
    (H,33,34)/t27-/m0/s1;
    ZLGYVWRJIZPQMM-MHZLTWQESA-N    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O
    )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](C
    O[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCC; NCCOP
    (O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC
    CCCCCCC; CCCCCCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)OCCN)OC(=O)CCCCCCCCCCC; CCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CCCCC    		 (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(dodecanoyloxy)propyl dodecanoate
    43327
    YSX    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    14(30-20(31)12-29(25(30)3
    4)10-4-9-27)17-5-3-6-18-2
    1(23(24(32)33)28-22(17)18
    )15-7-8-16(19(26)11-15)13
    -37(2,35)36/h3,5-8,11,14,
    28H,4,9-10,12-13,27H2,1-2
    H3,(H,32,33)/t14-/m0/s1;
    XOMHMYMNGWYVNR-AWEZNQCLSA-N    		 C[C@H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(
    =O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCN; C[C
    H](N1C(=O)CN(CCCN)C1=O)c2cccc3c2[nH]c(C(
    O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1
    cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)
    C(=O)O)N4C(=O)CN(C4=O)CCCN    		 7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43328
    YSY
    CHEMBL3099695
    DB11837
    ZINC000072318114    		 12 C13 H10 F N3 InChI=1S/C13H10FN3/c14-12
    -5-9(6-15)1-3-11(12)13-4-
    2-10-7-16-8-17(10)13/h1,3
    ,5,7-8,13H,2,4H2/t13-/m1/
    s1;
    USUZGMWDZDXMDG-CYBMUJFWSA-N    		 Fc1cc(ccc1[C@H]2CCc3cncn23)C#N; c1cc(c(c
    c1C#N)F)[C@H]2CCc3n2cnc3; Fc1cc(ccc1[CH]
    2CCc3cncn23)C#N; c1cc(c(cc1C#N)F)C2CCc3n
    2cnc3; N#Cc1ccc(C2CCc3cncn32)c(F)c1    		 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;
    Osilodrostat
    43329
    YT0    		 2 C19 H26 N8 S InChI=1S/C19H26N8S/c1-14-
    11-21-18(22-16-10-15(2)24
    -28-16)23-17(14)26-12-19(
    13-26,4-5-20)27-8-6-25(3)
    7-9-27/h10-11H,4,6-9,12-1
    3H2,1-3H3,(H,21,22,23);
    VGBYAYCYPVFDTM-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(
    C)CC2)sn1; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3
    )(CC#N)N4CCN(CC4)C)C; CN1CCN(CC1)C2(CC#N
    )CN(C2)c3nc(Nc4snc(C)c4)ncc3C    		 [1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
    43330
    YT1
    CHEMBL73854
    ZINC000022931094    		 4 C24 H38 N2 O InChI=1S/C24H38N2O/c1-27-
    24-14-6-12-22-20(8-5-13-2
    3(22)24)9-7-15-25-16-18-2
    6(19-17-25)21-10-3-2-4-11
    -21/h6,12,14,20-21H,2-5,7
    -11,13,15-19H2,1H3/t20-/m
    1/s1;
    PHRCDWVPTULQMT-HXUWFJFHSA-N    		 COc1cccc2c1CCC[C@@H]2CCCN3CCN(CC3)C4CCCC
    C4; COc1cccc2[C@@H](CCCN3CCN(CC3)C4CCCCC
    4)CCCc12; COc1cccc2[CH](CCCN3CCN(CC3)C4C
    CCCC4)CCCc12; COc1cccc2c1CCCC2CCCN3CCN(C
    C3)C4CCCCC4; COc1cccc2c1CCCC2CCCN1CCN(CC
    1)C1CCCCC1    		 PB28;
    1-cyclohexyl-4-{3-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]propyl}piperazine
    43331
    YT2    		 2 C28 H32 N8 O InChI=1S/C28H32N8O/c1-17(
    37)22-26(35-14-10-28(11-1
    5-35)16-18-6-2-3-7-19(18)
    24(28)29)32-25-23(31-22)2
    7(34-33-25)36-13-5-8-20-2
    1(36)9-4-12-30-20/h2-4,6-
    7,9,12,17,24,37H,5,8,10-1
    1,13-16,29H2,1H3,(H,32,33
    ,34)/t17-,24+/m0/s1;
    JSFQOTHYMBHCNB-BXKMTCNYSA-N    		 C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cc
    cn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O; C[C@H
    ](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CC
    C6(CC5)Cc7ccccc7[C@H]6N; CC(c1c(nc2c(n1)
    c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7cc
    ccc7C6N)O; C[CH](O)c1nc2c([nH]nc2N3CCCc4
    ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N; N
    C1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C
    (C)O)N1CCCc2ncccc21    		 (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
    43332
    YT3    		 0 Y InChI=1S/Y/q+3;
    GRTBAGCGDOYUBE-UHFFFAOYSA-N    		 [Y+3] YTTRIUM (III) ION
    43333
    YT4
    ZINC000021299148    		 1 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-16
    -11(14)10(8-18)13-12(15)1
    7-7-9-5-3-2-4-6-9/h2-6,10
    ,18H,7-8H2,1H3,(H,13,15)/
    t10-/m0/s1;
    FEADQZMKQOMOMD-JTQLQIEISA-N    		 COC(=O)[C@H](CS)NC(=O)OCc1ccccc1; COC(=O
    )C(CS)NC(=O)OCc1ccccc1; COC(=O)[CH](CS)N
    C(=O)OCc1ccccc1    		 methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
    43334
    YT5
    CHEMBL181839
    ZINC000100194119    		 2 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-5-
    6-8-13-19(29)26-18(17-11-
    9-7-10-12-17)14-20(30)27-
    22(15(2)3)23(31)21-16(4)2
    4(32)28-25(21)33/h5-13,15
    -16,18,21-22H,14H2,1-4H3,
    (H,26,29)(H,27,30)(H,28,3
    2,33)/b6-5+,13-8+/t16-,18
    -,21+,22-/m0/s1;
    WMLLJSBRSSYYPT-PQUJRENYSA-N    		 CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O
    )[CH]1[CH](C)C(=O)NC1=O)c2ccccc2; C/C=C/
    C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=
    O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2; CC=
    CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O
    )NC1=O)C)c2ccccc2; C/C=C/C=C/C(=O)N[C@@H
    ](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](
    C(=O)NC1=O)C)c2ccccc2    		 Moiramide B;
    (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi danylidene-butan-2-yl]amino]-3-oxidanylidene-1-phenyl-propyl]hexa-2,4-dienamide
    43335
    YT7
    CHEMBL4297605
    DB13080    		 4 C22 H23 F N2 O2 InChI=1S/C22H23FN2O2/c23-
    19-7-5-17(6-8-19)21(26)15
    -24-11-9-16(10-12-24)13-2
    5-14-18-3-1-2-4-20(18)22(
    25)27/h1-8,16H,9-15H2;
    RNRYULFRLCBRQS-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4cc
    c(cc4)F; O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O
    )c1ccc(F)cc1; Fc1ccc(cc1)C(=O)CN2CCC(CC2
    )CN3Cc4ccccc4C3=O    		 Roluperidone;
    2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one;
    MIN-101
    43336
    YT8    		 2 C15 H19 N5 O S InChI=1S/C15H19N5OS/c1-9-
    6-16-14(17-12-5-10(2)19-2
    2-12)18-13(9)20-7-15(21,8
    -20)11-3-4-11/h5-6,11,21H
    ,3-4,7-8H2,1-2H3,(H,16,17
    ,18);
    AYYRUOOCJNTWHJ-UHFFFAOYSA-N    		 Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
    ; Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O
    )C; Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4
    )sn1    		 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol
    43337
    YT9    		 1 C7 H15 B N O6 InChI=1S/C7H15BNO6/c9-7(3
    -10)4-14-8(15-5-7)12-1-6(
    11)2-13-8/h6,10-11H,1-5,9
    H2/q-1/t6-,7-,8-/m0/s1;
    NORKYMYNBIQBFM-FXQIFTODSA-N    		 [B-]12(OCC(CO1)O)OCC(CO2)(CO)N; OCC1(N)C
    O[B-]2(OCC(O)CO2)OC1; N[C]1(CO)CO[B-]2(O
    C[CH](O)CO2)OC1    		 3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
    43338
    YTA    		 3 C40 H34 N10 O8 S InChI=1S/C40H34N10O8S/c1-
    57-28-10-21-16(7-26(28)51
    )6-22(45-21)39(55)50-13-1
    7(12-48-15-44-36(41)32-37
    (48)43-14-42-32)29-20-9-2
    3(46-30(20)27(52)11-25(29
    )50)38(54)49-5-4-18-19-8-
    24(40(56)59-3)47-31(19)35
    (58-2)34(53)33(18)49/h6-1
    1,14-15,17,45-47,51-53H,4
    -5,12-13,41H2,1-3H3/t17-/
    m1/s1;
    FJMCEQLVMJYVHU-QGZVFWFLSA-N    		 COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c
    3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc
    ([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
    ; N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)
    c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O
    )OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10;
    COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cn
    c(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)
    N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)S
    C; COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](C
    n4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C
    (=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(
    =O)SC; COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC(
    c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c
    7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc9
    1)N    		 yatakemycin-adenine nucleobase adduct
    43339
    YTB    		 1 C5 H11 N O4 InChI=1S/C5H11NO4/c6-1-2(
    7)4(9)5(10)3(1)8/h1-5,7-1
    0H,6H2/t1-,2-,3-,4+,5-/m1
    /s1;
    LZCRRHQKPAEPKL-PTSYSAGVSA-N    		 C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@@H]([C
    @@H]([C@@H]1O)O)O)O)N; N[CH]1[CH](O)[CH]
    (O)[CH](O)[CH]1O; N[C@@H]1[C@@H](O)[C@H]
    (O)[C@H](O)[C@@H]1O; OC1C(N)C(O)C(O)C1O    		 (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol
    43340
    YTC
    CHEMBL2021357    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m1/s1;
    GMLDZDDTZKXJLU-CVEARBPZSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4
    OCOc4c3)cc(OC)c1OC; COc1cc(C[C@H]2[C@@H]
    (COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc1c
    c(cc(c1OC)OC)C[C@H]2[C@@H](COC2=O)Cc3ccc
    4c(c3)OCO4    		 (3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    43341
    YTD
    CHEMBL5273358    		 4 C21 H26 N2 O2 InChI=1S/C21H26N2O2/c1-21
    (2,20(25)16-7-5-4-6-8-16)
    22-14-15-9-11-18-17(13-15
    )10-12-19(24)23(18)3/h4-9
    ,11,13,20,22,25H,10,12,14
    H2,1-3H3/t20-/m0/s1;
    QITHCLWWRWXBDJ-FQEVSTJZSA-N    		 CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc
    3)ccc12; CC(C)(C(c1ccccc1)O)NCc2ccc3c(c2
    )CCC(=O)N3C; CC(C)([C@H](c1ccccc1)O)NCc2
    ccc3c(c2)CCC(=O)N3C; CN1C(=O)CCc2cc(CNC(
    C)(C)[CH](O)c3ccccc3)ccc12; CC(C)(NCc1cc
    c2c(CCC(=O)N2C)c1)C(O)c1ccccc1    		 6-({[(1S)-1-hydroxy-2-methyl-1-phenylpropan-2-yl]amino}methyl)-1-methyl-3,4-dihydroquinolin-2(1H)-one
    43342
    YTF    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-2-1
    4-9(13)6-4-7(10)3-5-8(11)
    12/h7H,2-6,10H2,1H3,(H2,1
    1,12)/t7-/m0/s1;
    ZEVHIIRETBYBHR-ZETCQYMHSA-N    		 CCOC(=O)CC[C@H](CCC(=O)N)N; CCOC(=O)CC[C
    @@H](N)CCC(N)=O; CCOC(=O)CCC(CCC(=O)N)N;
    CCOC(=O)CC[CH](N)CCC(N)=O    		 ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
    43343
    YTG    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c1-
    30(20-9-7-19(27)8-10-20)2
    6(33)24(13-17-5-3-2-4-6-1
    7)29-25(32)14-18-16-28-23
    -12-11-21(31)15-22(18)23/
    h2-12,15-16,24,28,31H,13-
    14H2,1H3,(H,29,32)/t24-/m
    0/s1;
    NPICZGLGMXHEPY-DEOSSOPVSA-N    		 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3
    ccc(O)cc23)c4ccc(Cl)cc4; CN(C(=O)[CH](Cc
    1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc
    (Cl)cc4; CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2c
    cccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O; CN(c1c
    cc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH
    ]c4c3cc(cc4)O; Clc1ccc(cc1)N(C)C(=O)C(Cc
    1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21    		 N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
    43344
    YTH
    CHEMBL1742182
    ZINC000001574931    		 0 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3-/m0/s1;
    USRGIUJOYOXOQJ-HRFVKAFMSA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H
    ]([C@@H](C(=O)O)N)OP(=O)(O)O; O=P(OC(C)C
    (N)C(=O)O)(O)O; C[C@H](O[P](O)(O)=O)[C@H
    ](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)O    		 O-phosphono-L-allothreonine
    43345
    YTI    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c1-5-
    3-11(9(13)10-8(5)12)7-2-6
    (4-17-7)18-19(14,15)16/h3
    ,6-7H,2,4H2,1H3,(H,10,12,
    13)(H2,14,15,16)/t6-,7-/m
    1/s1;
    KKIOPTSGYFLUCQ-RNFRBKRXSA-N    		 CC1=CN([CH]2C[CH](CO2)O[P](O)(O)=O)C(=O)
    NC1=O; CC1=CN(C(=O)NC1=O)C2CC(CO2)OP(=O)
    (O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@H](CO2
    )OP(=O)(O)O; CC1=CN([C@H]2C[C@H](CO2)O[P
    ](O)(O)=O)C(=O)NC1=O; O=P(O)(O)OC1COC(C1
    )N1C=C(C)C(=O)NC1=O    		 (3R,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-3-yl dihydrogen phosphate
    43346
    YTJ    		 1 C26 H20 Cl N3 O3 InChI=1S/C26H20ClN3O3/c1-
    32-9-10-33-23-12-19(11-21
    (27)14-23)25-13-20(24-7-3
    -2-5-18(24)15-28)17-30(26
    (25)31)22-6-4-8-29-16-22/
    h2-8,11-14,16-17H,9-10H2,
    1H3;
    QRCHFFNDYYKHQM-UHFFFAOYSA-N    		 COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccn
    c3)c4ccccc4C#N; N#Cc1ccccc1C1=CN(c2cnccc
    2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1; COCCOc
    1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4c
    cccc4C#N    		 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile
    43347
    YTM    		 1 C28 H21 Cl N4 O4 InChI=1S/C28H21ClN4O4/c29
    -21-11-19(12-23(14-21)37-
    10-8-18-5-2-1-3-6-18)24-1
    3-20(25-16-31-28(36)32-26
    (25)34)17-33(27(24)35)22-
    7-4-9-30-15-22/h1-7,9,11-
    17H,8,10H2,(H2,31,32,34,3
    6);
    JVSFPWJWCIUVJO-UHFFFAOYSA-N    		 c1ccc(cc1)CCOc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C2=
    CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCc3ccccc3)
    cc(Cl)c2)C(=O)N1; Clc1cc(OCCc2ccccc2)cc(
    c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5
    =O    		 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    43348
    YTN
    CHEMBL471067
    ZINC000001575142    		 2 C22 H24 O7 InChI=1S/C22H24O7/c1-24-1
    9-9-14(10-20(25-2)21(19)2
    6-3)7-16-15(11-27-22(16)2
    3)6-13-4-5-17-18(8-13)29-
    12-28-17/h4-5,8-10,15-16H
    ,6-7,11-12H2,1-3H3/t15-,1
    6+/m0/s1;
    GMLDZDDTZKXJLU-JKSUJKDBSA-N    		 COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c
    3)OCO4; COc1cc(cc(c1OC)OC)C[C@@H]2[C@H](
    COC2=O)Cc3ccc4c(c3)OCO4; COc1cc(C[CH]2[C
    H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC; COc
    1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)
    cc(OC)c1OC    		 (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    43349
    YTO    		 1 C22 H21 F N4 O5 S InChI=1S/C22H21FN4O5S/c1-
    12(32-10-15-9-24-27-26-15
    )16-4-3-5-17-19(21(22(28)
    29)25-20(16)17)13-6-7-14(
    18(23)8-13)11-33(2,30)31/
    h3-9,12,25H,10-11H2,1-2H3
    ,(H,28,29)(H,24,26,27)/t1
    2-/m1/s1;
    GMSPDCZAPVZKON-GFCCVEGCSA-N    		 C[CH](OCc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O
    )c3c4ccc(C[S](C)(=O)=O)c(F)c4; C[C@@H](O
    Cc1[nH]nnc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4; CC(c1cccc2c1[nH]
    c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4
    cnn[nH]4; C[C@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)OCc4cnn[nH]4    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{R})-1-(1~{H}-1,2,3-triazol-5-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
    43350
    YTP
    CHEMBL375739
    ZINC000000164888    		 1 C9 H10 O2 InChI=1S/C9H10O2/c1-6-5-8
    (7(2)10)3-4-9(6)11/h3-5,1
    1H,1-2H3;
    LXBHHIZIQVZGFN-UHFFFAOYSA-N    		 CC(=O)c1ccc(O)c(C)c1; Cc1cc(ccc1O)C(=O)C
    ; O=C(c1ccc(O)c(c1)C)C    		 1-(4-hydroxy-3-methylphenyl)ethanone
    43351
    YTR
    CHEMBL453233
    ZINC000040846176    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-7
    -11(15)14(2)12-9(8)5-6-10
    (16-3)13(12)17-4/h5-7H,1-
    4H3;
    DHJBSOKLGMWDBA-UHFFFAOYSA-N    		 CC1=CC(=O)N(c2c1ccc(c2OC)OC)C; COc1ccc2C
    (=CC(=O)N(C)c2c1OC)C; O=C2C=C(c1c(c(OC)c
    (OC)cc1)N2C)C    		 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    43352
    YTS    		 1 C26 H23 Cl N6 O5 InChI=1S/C26H23ClN6O5/c27
    -18-8-16(9-20(11-18)38-7-
    6-32-5-4-29-23(34)15-32)2
    1-10-17(22-13-30-26(37)31
    -24(22)35)14-33(25(21)36)
    19-2-1-3-28-12-19/h1-3,8-
    14H,4-7,15H2,(H,29,34)(H2
    ,30,31,35,37);
    ROLIIXCVQCAWPI-UHFFFAOYSA-N    		 Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C
    3=O)c4cccnc4)C5=CNC(=O)NC5=O; O=C1NC=C(C
    (=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(O
    CCN2CC(=O)NCC2)cc(Cl)c1; c1cc(cnc1)N2C=C
    (C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)
    C5=CNC(=O)NC5=O    		 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
    43353
    YTT
    CHEMBL189558
    DB08761    		 7 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c21-1
    3-5-1-11(2-6-13)9-15-17(2
    3)20-16(18(24)19-15)10-12
    -3-7-14(22)8-4-12/h1-8,15
    -16,21-22H,9-10H2,(H,19,2
    4)(H,20,23)/t15-,16-/m0/s
    1;
    NGPCLOGFGKJCBP-HOTGVXAUSA-N    		 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)
    NC2=O)cc1; c1cc(ccc1C[C@H]2C(=O)N[C@H](C
    (=O)N2)Cc3ccc(cc3)O)O; c1cc(ccc1CC2C(=O)
    NC(C(=O)N2)Cc3ccc(cc3)O)O; Oc1ccc(C[CH]2
    NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1; O=C1N
    C(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3    		 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione;
    cyclo(tyrosyl-tyrosyl);
    Cyclo(tyr-tyr)
    43354
    YTU    		 1 C19 H14 F3 N5 O InChI=1S/C19H14F3N5O/c20-
    19(21,22)15-10-16(28)27-1
    8(24-15)25-17(26-27)23-11
    -12-6-8-14(9-7-12)13-4-2-
    1-3-5-13/h1-10H,11H2,(H2,
    23,24,25,26);
    HGOVKCIZMLIJSM-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)
    c1ccccc1; FC(F)(F)C1=CC(=O)n2nc(NCc3ccc(
    cc3)c4ccccc4)nc2N1; c1ccc(cc1)c2ccc(cc2)
    CNc3nc4n(n3)C(=O)C=C(N4)C(F)(F)F    		 (8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43355
    YTV    		 1 C25 H23 Cl N4 O5 InChI=1S/C25H23ClN4O5/c1-
    25(2,34)5-7-35-19-9-15(8-
    17(26)11-19)20-10-16(21-1
    3-28-24(33)29-22(21)31)14
    -30(23(20)32)18-4-3-6-27-
    12-18/h3-4,6,8-14,34H,5,7
    H2,1-2H3,(H2,28,29,31,33);
    JKRQOBZCXCNDAL-UHFFFAOYSA-N    		 CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; CC(C)(CCOc1cc(
    cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(
    =O)NC4=O)O; CC(C)(O)CCOc1cc(cc(Cl)c1)C1=
    CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O    		 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    43356
    YTW    		 3 C7 H13 N O7 S InChI=1S/C7H13NO7S/c9-1-2
    -4(10)6(12)5(11)3-7(2)15-
    16(13,14)8-3/h2-12H,1H2/t
    2-,3-,4+,5+,6+,7+/m1/s1;
    LDXSPHJOJCEWFB-MREPKMFUSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]2[C@H
    ]1OS(=O)(=O)N2)O)O)O)O; OC[CH]1[CH](O)[C
    H](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12; OC
    [C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2N[
    S](=O)(=O)O[C@@H]12; C(C1C(C(C(C2C1OS(=O
    )(=O)N2)O)O)O)O    		 (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol
    43357
    YTX
    CHEMBL1562
    ZINC000000388262    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-13-8-
    4-6(5-9(11)12)2-3-7(8)10/
    h2-4,10H,5H2,1H3,(H,11,12
    );
    QRMZSPFSDQBLIX-UHFFFAOYSA-N    		 COc1cc(ccc1O)CC(=O)O; COc1cc(CC(O)=O)ccc
    1O    		 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid
    43358
    YTY    		 2 C36 H55 N2 O12 P S InChI=1S/C36H55N2O12PS/c1
    -6-26(7-2)21-38(52(43,44)
    30-16-12-28(13-17-30)25(5
    )39)22-33(40)32(37-36(41)
    50-34-23-46-35-31(34)18-1
    9-45-35)20-27-10-14-29(15
    -11-27)47-24-51(42,48-8-3
    )49-9-4/h10-17,25-26,31-3
    5,39-40H,6-9,18-24H2,1-5H
    3,(H,37,41)/t25-,31-,32-,
    33+,34-,35+/m0/s1;
    KMUMRQJEBJVXAH-ORTQDSPQSA-N    		 CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(CC)CC)[S](=O)
    (=O)c4ccc(cc4)[CH](C)O)cc1)OCC; CCC(CC)C
    N(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)
    OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
    ; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(CC)CC
    )[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OCC;
    CC(O)c1ccc(cc1)S(=O)(=O)N(CC(CC)CC)CC(O
    )C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1C
    OC2OCCC12; CCC(CC)CN(C[C@H]([C@H](Cc1ccc
    (cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@H]
    (C)O    		 diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
    43359
    YTZ
    CHEMBL437
    DB06147
    ZINC000000121458    		 8 C9 H9 N3 O2 S2 InChI=1S/C9H9N3O2S2/c10-7
    -1-3-8(4-2-7)16(13,14)12-
    9-11-5-6-15-9/h1-6H,10H2,
    (H,11,12);
    JNMRHUJNCSQMMB-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)Nc2nccs2; O=S(=O)(Nc
    1nccs1)c2ccc(N)cc2; Nc1ccc(cc1)[S](=O)(=
    O)Nc2sccn2    		 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;
    Sulfathiazole
    43360
    YU0    		 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    11(2)14-5-4-6-15-17(19(20
    (24)25)23-18(14)15)12-7-8
    -13(16(21)9-12)10-27(3,22
    )26/h4-9,11,23,26H,10,22H
    2,1-3H3,(H,24,25);
    MQEDGVPPDOWGOB-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(C)
    (N)O)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3ccc(C[S](C)(N)O)c(F)c3; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)C[S@@](C)(N)O)C(=
    O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(
    C[S@@](C)(N)O)c(F)c3    		 3-[4-[(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    43361
    YU2    		 1 C19 H16 Br N3 O4 InChI=1S/C19H16BrN3O4/c1-
    23-16(19(26)27)9-15(22-23
    )12-4-2-3-11(7-12)10-21-1
    8(25)14-8-13(20)5-6-17(14
    )24/h2-9,24H,10H2,1H3,(H,
    21,25)(H,26,27);
    JYLMGLYHQIVVHF-UHFFFAOYSA-N    		 Cn1c(cc(n1)c2cccc(c2)CNC(=O)c3cc(ccc3O)B
    r)C(=O)O; Cn1nc(cc1C(O)=O)c2cccc(CNC(=O)
    c3cc(Br)ccc3O)c2; Cn1nc(cc1C(=O)O)c1cc(C
    NC(=O)c2cc(Br)ccc2O)ccc1    		 (3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
    43362
    YU3    		 1 C24 H21 F N2 O5 S InChI=1S/C24H21FN2O5S/c1-
    13(17-7-4-10-26-23(17)28)
    16-5-3-6-18-20(22(24(29)3
    0)27-21(16)18)14-8-9-15(1
    9(25)11-14)12-33(2,31)32/
    h3-11,13,27H,12H2,1-2H3,(
    H,26,28)(H,29,30)/t13-/m0
    /s1;
    KPFIGINTOHZVNI-ZDUSSCGKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)C4=CC=CNC4=O; C[C@H](C1=CC=C
    NC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S]
    (C)(=O)=O)c(F)c4; C[CH](C1=CC=CNC1=O)c2c
    ccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O
    )c(F)c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)C4=CC=CNC4=O    		 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(2-oxidanylidene-1~{H}-pyridin-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
    43363
    YU4
    CHEMBL4863054    		 1 C23 H16 Cl F3 N4 O4 InChI=1S/C23H16ClF3N4O4/c
    24-15-6-13(7-17(9-15)35-5
    -3-23(25,26)27)18-8-14(19
    -11-29-22(34)30-20(19)32)
    12-31(21(18)33)16-2-1-4-2
    8-10-16/h1-2,4,6-12H,3,5H
    2,(H2,29,30,32,34);
    BHQBUUBHCKLKLD-UHFFFAOYSA-N    		 FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)
    c3cccnc3)C4=CNC(=O)NC4=O; FC(F)(F)CCOc1c
    c(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CN
    C(=O)NC1=O; c1cc(cnc1)N2C=C(C=C(C2=O)c3c
    c(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O    		 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
    43364
    YU6    		 2 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c1-
    18-7-8-21(23(28)13-18)20-
    14-22(27(33)34)26-24(15-2
    0)29-25(30-26)17-32-11-9-
    31(10-12-32)16-19-5-3-2-4
    -6-19/h2-8,13-15H,9-12,16
    -17H2,1H3,(H,29,30)(H,33,
    34);
    GFNSGOYZMZLPLR-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4C
    CN(CC4)Cc5ccccc5)C(=O)O; Cc1ccc(c(Cl)c1)
    c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1
    ccccc1; Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC
    4)Cc5ccccc5)[nH]c3c(c2)C(O)=O    		 (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
    43365
    YU7
    ZINC000036661491    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c19
    -17-9-5-4-8-14(17)10-21-1
    1-15(13-6-2-1-3-7-13)16(1
    2-21)18(22)20-23/h1-9,11-
    12,23H,10H2,(H,20,22);
    SFMZKKRSVVMNSR-UHFFFAOYSA-N    		 ONC(=O)c1cn(Cc2ccccc2Cl)cc1c3ccccc3; Clc
    1ccccc1Cn2cc(c(c2)C(=O)NO)c3ccccc3; c1cc
    c(cc1)c2cn(cc2C(=O)NO)Cc3ccccc3Cl    		 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrole-3-carboxamide
    43366
    YU8    		 1 C26 H28 F N3 O6 S InChI=1S/C26H28FN3O6S/c1-
    14(30-13-26(36-25(30)33)9
    -15(10-26)11-28)18-4-3-5-
    19-21(23(24(31)32)29-22(1
    8)19)16-6-7-17(20(27)8-16
    )12-37(2,34)35/h3-8,14-15
    ,29H,9-13,28H2,1-2H3,(H,3
    1,32)/t14-,15-,26+/m0/s1;
    MBYRZQDWQTWLAQ-FLDNJWGVSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cc
    cc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)
    c(F)c5; C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)
    c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O
    )=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(c(
    c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)O
    C4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43367
    YUA    		 4 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-3
    -21(4-2)18-34(43(38,39)24
    -11-12-25-23(17-24)10-13-
    28(25)35)19-29(36)27(16-2
    2-8-6-5-7-9-22)33-32(37)4
    2-30-20-41-31-26(30)14-15
    -40-31/h5-9,11-12,17,21,2
    6-31,35-36H,3-4,10,13-16,
    18-20H2,1-2H3,(H,33,37)/t
    26-,27-,28-,29+,30-,31+/m
    0/s1;
    FQRWTUJZERRDEY-NZHSYQGNSA-N    		 CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O
    [C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4c
    cc5c(c4)CC[C@@H]5O; CCC(CC)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c5c(c4)CCC5O; CCC(CC)CN(C[C@@H](O)[C@H](
    Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]
    23)[S](=O)(=O)c4ccc5[C@@H](O)CCc5c4; CCC
    (CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH
    ]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5[CH]
    (O)CCc5c4; OC1CCc2cc(ccc21)S(=O)(=O)N(CC
    (CC)CC)CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCC
    C12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    43368
    YUB    		 1 C19 H16 Cl F N6 O InChI=1S/C19H16ClFN6O/c20
    -14-6-2-1-5-12(14)10-23-1
    8-25-19-24-13(9-17(28)27(
    19)26-18)11-22-16-8-4-3-7
    -15(16)21/h1-9,22H,10-11H
    2,(H2,23,24,25,26);
    WBXJTDUOPQEFCN-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4c
    cccc4F)Cl; Fc1ccccc1NCC2=CC(=O)n3nc(NCc4
    ccccc4Cl)nc3N2; Fc1ccccc1NCC1=CC(=O)n2nc
    (nc2N1)NCc1ccccc1Cl    		 (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    43369
    YUC    		 1 C26 H27 N5 O6 S InChI=1S/C26H27N5O6S/c1-1
    4(31-13-26(37-25(31)34)9-
    15(10-26)11-27)18-4-3-5-1
    9-21(23(24(32)33)29-22(18
    )19)16-6-7-20(17(8-16)12-
    28)30-38(2,35)36/h3-8,14-
    15,29-30H,9-11,13,27H2,1-
    2H3,(H,32,33)/t14-,15-,26
    -/m0/s1;
    MGTBOPZXDJTSFZ-USBFQFRLSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O
    )(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[CH
    ](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH
    ]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
    ; C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3
    cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=
    O)c(c5)C#N; C[C@@H](c1cccc2c1[nH]c(c2c3c
    cc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC5(CC(
    C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    43370
    YUD    		 4 C31 H42 N2 O8 S InChI=1S/C31H42N2O8S/c1-3
    -20(2)17-33(42(37,38)23-1
    0-11-24-22(16-23)9-12-27(
    24)34)18-28(35)26(15-21-7
    -5-4-6-8-21)32-31(36)41-2
    9-19-40-30-25(29)13-14-39
    -30/h4-8,10-11,16,20,25-3
    0,34-35H,3,9,12-15,17-19H
    2,1-2H3,(H,32,36)/t20-,25
    -,26-,27-,28+,29-,30+/m0/
    s1;
    HRBACQIPGZSMKH-YYVMTJSFSA-N    		 OC1CCc2cc(ccc21)S(=O)(=O)N(CC(C)CC)CC(O)
    C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC[C@H]
    (C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[
    C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4cc
    c5[C@@H](O)CCc5c4; CCC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5
    c(c4)CCC5O; CC[CH](C)CN(C[CH](O)[CH](Cc1
    ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](
    =O)(=O)c4ccc5[CH](O)CCc5c4; CC[C@H](C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)C
    C[C@@H]5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    43371
    YUF    		 1 C21 H15 Cl N2 O2 InChI=1S/C21H15ClN2O2/c1-
    13-7-8-16(18(22)9-13)14-1
    0-17(21(25)26)20-19(11-14
    )23-12-24(20)15-5-3-2-4-6
    -15/h2-12H,1H3,(H,25,26);
    PATJCTSZIAWBSO-UHFFFAOYSA-N    		 Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2)
    C(O)=O; Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2
    ccccc2)c(Cl)c1; Cc1ccc(c(c1)Cl)c2cc(c3c(
    c2)ncn3c4ccccc4)C(=O)O    		 (5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
    43372
    YUG
    ZINC000098209653    		 2 C12 H6 Br4 O2 InChI=1S/C12H6Br4O2/c13-6
    -1-3-9(8(15)5-6)18-10-4-2
    -7(14)12(17)11(10)16/h1-5
    ,17H;
    JKSJZAPNQVINPS-UHFFFAOYSA-N    		 c1cc(c(cc1Br)Br)Oc2ccc(c(c2Br)O)Br; Brc2
    ccc(Oc1ccc(Br)cc1Br)c(Br)c2O; Oc1c(Br)cc
    c(Oc2ccc(Br)cc2Br)c1Br    		 2,6-dibromo-3-(2,4-dibromophenoxy)phenol
    43373
    YUH    		 1 C23 H24 N4 O5 InChI=1S/C23H24N4O5/c1-12
    (27-11-23(32-22(27)31)7-1
    3(8-23)9-24)15-3-2-4-16-1
    8(14-5-6-17(28)25-10-14)2
    0(21(29)30)26-19(15)16/h2
    -6,10,12-13,26H,7-9,11,24
    H2,1H3,(H,25,28)(H,29,30)
    /t12-,13-,23-/m0/s1;
    LLBMGKUHSOANJG-XCMOZONUSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5; C[C@@H](
    c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N
    4CC5(CC(C5)CN)OC4=O; C[C@H](N1C[C@@]2(C[
    C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c
    4C5=CNC(=O)C=C5; CC(c1cccc2c1[nH]c(c2C3=
    CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
    43374
    YUI
    CHEMBL4105150    		 2 C26 H25 Cl N4 O3 InChI=1S/C26H25ClN4O3/c1-
    17-15-31(26(33)29-25(17)3
    2)20-9-11-30(12-10-20)16-
    19-14-24(22-7-2-3-8-23(22
    )28-19)34-21-6-4-5-18(27)
    13-21/h2-8,13-15,20H,9-12
    ,16H2,1H3,(H,29,32,33);
    DAZGAHYHWTYXTL-UHFFFAOYSA-N    		 CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4cccc
    c4n3)Oc5cccc(c5)Cl; CC1=CN(C2CCN(CC2)Cc3
    cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O    		 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
    43375
    YUJ    		 4 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(36,37)22-9-1
    0-23-21(15-22)8-11-26(23)
    33)17-27(34)25(14-20-6-4-
    3-5-7-20)31-30(35)40-28-1
    8-39-29-24(28)12-13-38-29
    /h3-7,9-10,15,19,24-29,33
    -34H,8,11-14,16-18H2,1-2H
    3,(H,31,35)/t24-,25-,26-,
    27+,28-,29+/m0/s1;
    ZUJYSJKUYHLPON-KTVIODHASA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc5[C@@H](O)CCc5c4; CC(C)CN(C[CH](O)[CH
    ](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[S](=O)(=O)c4ccc5[CH](O)CCc5c4; OC1CCc2
    cc(ccc21)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc
    cc1)NC(=O)OC1COC2OCCC12; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)CC[C@@H]5
    O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C
    2CCO3)O)S(=O)(=O)c4ccc5c(c4)CCC5O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-indene-5-sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    43376
    YUK    		 1 C31 H29 N5 O2 InChI=1S/C31H29N5O2/c32-3
    1(38)26-14-9-21(17-27(26)
    35-22-10-12-23(37)13-11-2
    2)30-25-7-4-8-29(24(25)15
    -16-33-30)36-18-28(34-19-
    36)20-5-2-1-3-6-20/h1-9,1
    4-19,22-23,35,37H,10-13H2
    ,(H2,32,38)/t22-,23-;
    NQRACEXQFXRLDY-YHBQERECSA-N    		 c1ccc(cc1)c2cn(cn2)c3cccc4c3ccnc4c5ccc(c
    (c5)NC6CCC(CC6)O)C(=O)N; NC(=O)c1ccc(cc1
    N[CH]2CC[CH](O)CC2)c3nccc4c(cccc34)n5cnc
    (c5)c6ccccc6; O=C(N)c2ccc(cc2NC1CCC(O)CC
    1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6; NC(
    =O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3ncc
    c4c(cccc34)n5cnc(c5)c6ccccc6    		 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
    43377
    YUM    		 2 C34 H45 N3 O9 S2 InChI=1S/C34H45N3O9S2/c1-
    21(2)16-37(48(41,42)28-11
    -7-25(8-12-28)22(3)38)17-
    31(39)30(36-34(40)46-32-1
    9-45-33-29(32)13-14-43-33
    )15-24-5-9-27(10-6-24)44-
    18-26-20-47-23(4)35-26/h5
    -12,20-22,29-33,38-39H,13
    -19H2,1-4H3,(H,36,40)/t22
    -,29-,30-,31+,32-,33+/m0/
    s1;
    FMJNTAVHNLSSOR-XSXYQVDFSA-N    		 Cc1nc(cs1)COc2ccc(cc2)C[C@@H]([C@@H](CN(
    CC(C)C)S(=O)(=O)c3ccc(cc3)[C@H](C)O)O)NC
    (=O)O[C@H]4CO[C@@H]5[C@H]4CCO5; CC(C)CN(
    C[CH](O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(
    =O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5c
    cc(cc5)[CH](C)O; Cc1nc(cs1)COc2ccc(cc2)C
    C(C(CN(CC(C)C)S(=O)(=O)c3ccc(cc3)C(C)O)O
    )NC(=O)OC4COC5C4CCO5; CC(C)CN(C[C@@H](O)
    [C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@
    H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(
    cc5)[C@H](C)O; Cc1nc(COc2ccc(CC(NC(=O)OC
    3COC4OCCC43)C(O)CN(CC(C)C)S(=O)(=O)c3ccc
    (cc3)C(C)O)cc2)cs1    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate
    43378
    YUN
    CHEMBL188762
    ZINC000001488953    		 7 C17 H15 Br N4 O InChI=1S/C17H15BrN4O/c1-2
    -16(23)21-13-6-7-15-14(9-
    13)17(20-10-19-15)22-12-5
    -3-4-11(18)8-12/h3-10H,2H
    2,1H3,(H,21,23)(H,19,20,2
    2);
    WUPUZEMRHDROEO-UHFFFAOYSA-N    		 Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC; C
    CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br;
    CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1    		 N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
    43379
    YUO    		 1 C19 H20 Cl N3 O4 S InChI=1S/C19H20ClN3O4S/c1
    -12-4-5-14(16(20)8-12)13-
    9-15(19(24)25)18-17(10-13
    )21-11-23(18)7-3-6-22-28(
    2,26)27/h4-5,8-11,22H,3,6
    -7H2,1-2H3,(H,24,25);
    CQJAMPJIDLKVNT-UHFFFAOYSA-N    		 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)
    (=O)C)C(=O)O; Cc1ccc(c(Cl)c1)c2cc3ncn(CC
    CN[S](C)(=O)=O)c3c(c2)C(O)=O; Cc1ccc(c2c
    c3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)
    c1    		 (5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
    43380
    YUP    		 2 C29 H38 F2 N2 O8 S InChI=1S/C29H38F2N2O8S/c1
    -17(2)14-33(42(37,38)23-6
    -4-20(5-7-23)18(3)34)15-2
    6(35)25(12-19-10-21(30)13
    -22(31)11-19)32-29(36)41-
    27-16-40-28-24(27)8-9-39-
    28/h4-7,10-11,13,17-18,24
    -28,34-35H,8-9,12,14-16H2
    ,1-3H3,(H,32,36)/t18-,24-
    ,25-,26+,27-,28+/m0/s1;
    YGCDTSFGKDOJLN-UZVQMOOHSA-N    		 C[C@@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H
    ](Cc2cc(cc(c2)F)F)NC(=O)O[C@H]3CO[C@@H]4
    [C@H]3CCO4)O)CC(C)C)O; CC(C)CN(C[CH](O)[
    CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2CO[CH]3O
    CC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O;
    CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O; CC(
    C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(
    =O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O
    )c4ccc(cc4)[C@H](C)O; CC(O)c1ccc(cc1)S(=
    O)(=O)N(CC(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC
    (=O)OC1COC2OCCC12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
    43381
    YUQ    		 1 C25 H27 F N4 O6 S InChI=1S/C25H27FN4O6S/c1-
    13(30-12-25(36-24(30)33)9
    -14(10-25)11-27)16-4-3-5-
    17-20(22(23(31)32)28-21(1
    6)17)15-6-7-19(18(26)8-15
    )29-37(2,34)35/h3-8,13-14
    ,28-29H,9-12,27H2,1-2H3,(
    H,31,32)/t13-,14-,25-/m0/
    s1;
    ISQDCJWTIUTKFQ-DZWULXIXSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(
    =O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@@H
    ](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)NS(=O)(=
    O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C[C@H](
    N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[n
    H]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F)c5;
    C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4
    c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(F
    )c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
    43382
    YUS
    CHEMBL5196998
    ZINC000000037521    		 4 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c1-25
    -19-11-10-15(12-20(19)26-
    2)14-22-23-21(24)13-17-8-
    5-7-16-6-3-4-9-18(16)17/h
    3-12,14H,13H2,1-2H3,(H,23
    ,24)/b22-14+;
    MMJUJYOIYOJEPL-HYARGMPZSA-N    		 COc1ccc(cc1OC)C=NNC(=O)Cc2cccc3c2cccc3;
    COc1ccc(C=NNC(=O)Cc2cccc3ccccc23)cc1OC;
    COc1ccc(\C=N\NC(=O)Cc2cccc3ccccc23)cc1OC
    ; COc1cc(ccc1OC)\C=N\NC(=O)Cc1cccc2ccccc
    21; COc1ccc(cc1OC)/C=N/NC(=O)Cc2cccc3c2c
    ccc3    		 N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-2-(naphthalen-1-yl)acetohydrazide
    43383
    YUT    		 2 C7 H19 F2 O26 P7 InChI=1S/C7H19F2O26P7/c8-
    7(9,36(10,11)12)37(13,14)
    30-1-2(31-38(15,16)17)4(3
    3-40(21,22)23)6(35-42(27,
    28)29)5(34-41(24,25)26)3(
    1)32-39(18,19)20/h1-6H,(H
    ,13,14)(H2,10,11,12)(H2,1
    5,16,17)(H2,18,19,20)(H2,
    21,22,23)(H2,24,25,26)(H2
    ,27,28,29)/t1-,2-,3+,4+,5
    -,6+;
    WXRZISRVPNTHSS-QWBQGLJISA-N    		 O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C
    @@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)C(F)(
    F)[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]
    1O[P](O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P
    ](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)
    (=O)C(F)(F)[P](O)(O)=O)[CH](O[P](O)(O)=O
    )[CH]1O[P](O)(O)=O; [C@H]1([C@H](C([C@H]
    ([C@@H](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=
    O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O
    P(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(
    OP(=O)(O)O)C1OP(=O)(O)O; C1(C(C(C(C(C1OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(O)O)O    		 {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
    43384
    YUU    		 1 C23 H28 N6 O4 InChI=1S/C23H28N6O4/c1-13
    (29-12-23(33-22(29)32)7-1
    4(8-23)9-25)16-3-2-4-17-1
    8(20(21(30)31)27-19(16)17
    )15-10-26-28(11-15)6-5-24
    /h2-4,10-11,13-14,27H,5-9
    ,12,24-25H2,1H3,(H,30,31)
    /t13-,14-,23-/m0/s1;
    WNYMZZVVYNTADX-QIPPXTIRSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(
    =O)O)N4CC5(CC(C5)CN)OC4=O; C[CH](N1C[C]2
    (C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O
    )c4c5cnn(CCN)c5; CC(c1cccc2c1[nH]c(c2c3c
    nn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O; C
    [C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3ccc
    c4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid
    43385
    YUV
    CHEMBL412437
    ZINC000006857614    		 0 C27 H42 O3 InChI=1S/C27H42O3/c1-16-7
    -12-27(29-15-16)17(2)24-2
    3(30-27)14-22-20-6-5-18-1
    3-19(28)8-10-25(18,3)21(2
    0)9-11-26(22,24)4/h5,16-1
    7,19-24,28H,6-15H2,1-4H3/
    t16-,17+,19+,20-,21+,22+,
    23+,24+,25+,26+,27-/m1/s1;
    WQLVFSAGQJTQCK-VKROHFNGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)O)C)C)C)OC1; C[C@@H]1CC[C@@]2(OC1)O[
    C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]
    6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C; CC1C
    2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC21CC
    C(C)CO2; C[C@@H]1CC[C@@]2([C@H]([C@H]3[C
    @@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=
    C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1; C[CH]1
    CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](O
    )CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C    		 (25R)-14beta,17beta-spirost-5-en-3beta-ol
    43386
    YUX
    CHEMBL5222112    		 2 C21 H33 N3 O InChI=1S/C21H33N3O/c1-2-3
    -4-5-6-7-8-9-11-18-13-15-
    19(16-14-18)21-23-20(25-2
    4-21)12-10-17-22/h13-16H,
    2-12,17,22H2,1H3;
    VLTITRMWGPJCFJ-UHFFFAOYSA-N    		 CCCCCCCCCCc1ccc(cc1)c2nc(on2)CCCN; CCCCC
    CCCCCc1ccc(cc1)c1nc(CCCN)on1; CCCCCCCCCC
    c1ccc(cc1)c2noc(CCCN)n2    		 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
    43387
    YUY    		 56 C44 H72 O15 InChI=1S/C44H72O15/c1-22-
    7-13-44(55-20-22)23(2)33-
    30(59-44)16-29-27-6-5-25-
    15-26(8-11-42(25,3)28(27)
    9-12-43(29,33)4)53-14-10-
    24(17-45)21-54-40-38(52)3
    6(50)39(32(19-47)57-40)58
    -41-37(51)35(49)34(48)31(
    18-46)56-41/h5,22-24,26-4
    1,45-52H,6-21H2,1-4H3/t22
    -,23+,24-,26+,27-,28+,29+
    ,30+,31-,32-,33+,34-,35+,
    36-,37-,38-,39-,40-,41-,4
    2+,43+,44-/m1/s1;
    DNENJNRTLMHVQJ-YVPDUETGSA-N    		 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)OCCC(CO)COC7C(C(C(C(O7)CO)OC8C(C(C(C
    (O8)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC[C
    @@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H
    ](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]
    2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H]
    (O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    8O)[C@H](O)[C@H]7O; C[C@@H]1CC[C@@]2([C@
    H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H
    ]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCC[C@H]
    (CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7
    )CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8
    )CO)O)O)O)O)O)C)C)C)OC1; OC1C(O)C(O)C(CO
    )OC1OC1C(O)C(O)C(OC1CO)OCC(CO)CCOC1CC2=C
    CC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C
    2(C)CC1; C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[C
    H]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH
    ]3[CH]2C)OCC[CH](CO)CO[CH]7O[CH](CO)[CH]
    (O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH
    ](O)[CH]7O    		 (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    43388
    YUZ    		 1 C25 H27 F N4 O4 S InChI=1S/C25H27FN4O4S/c1-
    15(18-12-28-30(13-18)10-4
    -9-27)19-5-3-6-20-22(24(2
    5(31)32)29-23(19)20)16-7-
    8-17(21(26)11-16)14-35(2,
    33)34/h3,5-8,11-13,15,29H
    ,4,9-10,14,27H2,1-2H3,(H,
    31,32)/t15-/m1/s1;
    YERTVEMSYIMXQP-OAHLLOKOSA-N    		 C[C@H](c1cnn(CCCN)c1)c2cccc3c2[nH]c(C(O)
    =O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; CC(c1cc
    cc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(
    =O)O)c4cnn(c4)CCCN; C[C@@H](c1cccc2c1[nH
    ]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)c4c
    nn(c4)CCCN; C[CH](c1cnn(CCCN)c1)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4    		 7-[(1~{S})-1-[1-(3-azanylpropyl)pyrazol-4-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43389
    YV1    		 1 C23 H23 Cl2 N5 O3 InChI=1S/C23H23Cl2N5O3/c2
    4-18-7-14(8-19(25)10-18)1
    3-33-23(32)29-5-3-16-11-3
    0(12-17(16)4-6-29)22(31)1
    5-1-2-20-21(9-15)27-28-26
    -20/h1-2,7-10,16-17H,3-6,
    11-13H2,(H,26,27,28);
    ZNRUXBLWISFAAT-UHFFFAOYSA-N    		 Clc1cc(Cl)cc(COC(=O)N2CC[CH]3CN(C[CH]3CC
    2)C(=O)c4ccc5[nH]nnc5c4)c1; Clc1cc(Cl)cc
    (COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c
    4ccc5[nH]nnc5c4)c1; Clc1cc(cc(Cl)c1)COC(
    =O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1
    ; c1cc2c(cc1C(=O)N3C[C@H]4CCN(CC[C@H]4C3
    )C(=O)OCc5cc(cc(c5)Cl)Cl)nn[nH]2; c1cc2c
    (cc1C(=O)N3CC4CCN(CCC4C3)C(=O)OCc5cc(cc(
    c5)Cl)Cl)nn[nH]2    		 (3,5-dichlorophenyl)methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    43390
    YV2    		 4 C57 H76 N8 O7 InChI=1S/C57H76N8O7/c1-12
    -63-46-21-20-40-32-42(46)
    43(50(63)41-18-14-26-58-4
    8(41)37(4)71-11)33-55(5,6
    )35-72-53(69)44-19-15-27-
    65(60-44)52(68)45(31-38-1
    6-13-17-39(40)30-38)59-51
    (67)49(36(2)3)64-29-25-57
    (54(64)70)24-28-62(34-57)
    47(66)22-23-56(7,8)61(9)1
    0/h13-14,16-18,20-23,26,3
    0,32,36-37,44-45,49,60H,1
    2,15,19,24-25,27-29,31,33
    -35H2,1-11H3,(H,59,67)/b2
    3-22+/t37-,44-,45-,49-,57
    -/m0/s1;
    UACOSZLRWXNXST-XDTKWSOLSA-N    		 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(
    COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc
    3c6)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CC
    N(C8)C(=O)/C=C/C(C)(C)N(C)C)(C)C; CCn1c2
    ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](
    N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C
    )C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C
    )C)C6=O)c1c8cccnc8[C@H](C)OC; CN(C)C(C)(
    C)/C=C/C(=O)N1CCC2(C1)CCN(C2=O)C(C(C)C)C
    (=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)C
    OC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)
    OC; CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(
    COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O
    )C(C(C)C)N7CCC8(C7=O)CCN(C8)C(=O)C=CC(C)
    (C)N(C)C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)CO
    C(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5
    )NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)C
    =CC(C)(C)N(C)C)C6=O)c1c8cccnc8[CH](C)OC    		 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name)
    43391
    YV3    		 1 C26 H29 F N4 O6 S InChI=1S/C26H29FN4O6S/c1-
    15(31-21(32)13-30(26(31)3
    5)11-4-3-10-28)18-6-5-7-1
    9-22(24(25(33)34)29-23(18
    )19)16-8-9-17(20(27)12-16
    )14-38(2,36)37/h5-9,12,15
    ,29H,3-4,10-11,13-14,28H2
    ,1-2H3,(H,33,34)/t15-/m0/
    s1;
    CWLGVBVAKRPHNS-HNNXBMFYSA-N    		 C[CH](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    [C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]
    c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4; C
    C(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=
    O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN; C[C@@H]
    (c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O
    )C)C(=O)O)N4C(=O)CN(C4=O)CCCCN    		 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43392
    YV4
    CHEMBL288076
    ZINC000019737052    		 1 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3-1-2
    -6-4(3)7/h3H,1-2,5H2,(H,6
    ,7)/t3-/m0/s1;
    YNDAMDVOGKACTP-VKHMYHEASA-N    		 C1CNC(=O)[C@H]1N; O=C1NCCC1N; C1CNC(=O)C
    1N; N[CH]1CCNC1=O; N[C@H]1CCNC1=O    		 (3S)-3-aminopyrrolidin-2-one
    43393
    YV6    		 2 C24 H36 N4 O6 S InChI=1S/C24H36N4O6S/c1-1
    5(2)21(26-20(30)10-6-12-3
    5)22(31)25-19(14-16-7-4-8
    -17(29)13-16)23(32)28-11-
    5-9-18(27-28)24(33)34-3/h
    4,7-8,13,15,18-19,21,27,2
    9,35H,5-6,9-12,14H2,1-3H3
    ,(H,25,31)(H,26,30)/t18-,
    19-,21-/m0/s1;
    VHGYJBMAJUGDAM-ZJOUEHCJSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(
    =O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS; COC
    (=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)
    c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C; COC(=O
    )[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(
    =O)[CH](NC(=O)CCCS)C(C)C; O=C(N1CCCC(N1)
    C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCC
    S)C(C)C; CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=
    O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS    		 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
    43394
    YV7    		 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-20-8-10-22(30)11-
    9-20)34-28(37)24(31)16-19
    -6-4-3-5-7-19/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    OAHGUBRTPCCHJJ-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccccc3
    ; Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O
    )NC(CC1CCNC1=O)CCC(=O)OCC; CCOC(=O)CCC(C
    C1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(C
    c3ccccc3)N; CCOC(=O)CC[CH](C[CH]1CCNC1=O
    )NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc
    3ccccc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O
    )NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](C
    c3ccccc3)N    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    43395
    YV8    		 1 C25 H28 F N3 O6 S InChI=1S/C25H28FN3O6S/c1-
    14(29-12-17(5-4-10-27)35-
    25(29)32)18-6-3-7-19-21(2
    3(24(30)31)28-22(18)19)15
    -8-9-16(20(26)11-15)13-36
    (2,33)34/h3,6-9,11,14,17,
    28H,4-5,10,12-13,27H2,1-2
    H3,(H,30,31)/t14-,17-/m0/
    s1;
    QAHBWVAOQZLFQE-YOEHRIQHSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4C[C@@H](OC4=O)CCCN; C[CH](N1C[CH
    ](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4c
    cc(C[S](C)(=O)=O)c(F)c4; C[C@H](N1C[C@H]
    (CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4    		 7-[(1~{S})-1-[(5~{S})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43396
    YVA    		 2 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-3-
    19-5-7-20(8-6-19)11-13-25
    (32)31-24(17-21-9-10-21)2
    8(35)30-23(12-14-26(33)36
    -4-2)18-22-15-16-29-27(22
    )34/h1,5-8,11,13,21-24H,4
    ,9-10,12,14-18H2,2H3,(H,2
    9,34)(H,30,35)(H,31,32)/b
    13-11+/t22-,23+,24-/m0/s1;
    JMWBRPAKKKBHFQ-NQRMBFEXSA-N    		 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; C#Cc1ccc(
    cc1)/C=C/C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1
    =O)CCC(=O)OCC; CCOC(=O)CCC(CC1CCNC1=O)NC
    (=O)C(CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; CCO
    C(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]
    (CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C; CCOC(=
    O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC
    2CC2)NC(=O)/C=C/c3ccc(cc3)C#C    		 ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
    43397
    YVB    		 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-12
    -9-17(24)19(10-13(12)2)27
    -23(30)15-6-3-5-14(11-15)
    22-26-18-8-4-7-16(21(25)2
    9)20(18)28-22/h3-11H,24H2
    ,1-2H3,(H2,25,29)(H,26,28
    )(H,27,30);
    HJDGBHNQHCFQSJ-UHFFFAOYSA-N    		 Cc1cc(c(cc1C)NC(=O)c2cccc(c2)c3[nH]c4ccc
    c(c4n3)C(=O)N)N; Cc1cc(N)c(NC(=O)c2cccc(
    c2)c3[nH]c4cccc(C(N)=O)c4n3)cc1C; Cc1cc(
    NC(=O)c2cccc(c2)c2nc3c(cccc3[NH]2)C(N)=O
    )c(N)cc1C    		 (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide
    43398
    YVC    		 1 C25 H27 F N4 O7 S InChI=1S/C25H27FN4O7S/c1-
    13(30-11-16(37-25(30)34)1
    0-28-20(31)9-27)17-4-3-5-
    18-21(23(24(32)33)29-22(1
    7)18)14-6-7-15(19(26)8-14
    )12-38(2,35)36/h3-8,13,16
    ,29H,9-12,27H2,1-2H3,(H,2
    8,31)(H,32,33)/t13-,16-/m
    0/s1;
    JYIGXYMZIQXLDD-BBRMVZONSA-N    		 C[C@H](N1C[C@H](CNC(=O)CN)OC1=O)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)
    F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)C
    N; C[CH](N1C[CH](CNC(=O)CN)OC1=O)c2cccc3
    c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F
    )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)CN    		 7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43399
    YVD    		 2 C29 H36 F2 N4 O5 InChI=1S/C29H36F2N4O5/c1-
    2-40-26(36)12-11-23(17-20
    -13-14-33-27(20)37)34-29(
    39)25(16-19-5-9-22(31)10-
    6-19)35-28(38)24(32)15-18
    -3-7-21(30)8-4-18/h3-10,2
    0,23-25H,2,11-17,32H2,1H3
    ,(H,33,37)(H,34,39)(H,35,
    38)/t20-,23+,24+,25-/m0/s
    1;
    WOTTZMBQRDTTCI-KTJVCJKDSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc
    2)F)NC(=O)C(Cc3ccc(cc3)F)N; CCOC(=O)CC[C
    H](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2
    )NC(=O)[CH](N)Cc3ccc(F)cc3; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC
    1=O)CCC(=O)OCC; CCOC(=O)CC[C@H](C[C@@H]1
    CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[
    C@@H](Cc3ccc(cc3)F)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)N
    C(=O)[C@H](N)Cc3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    43400
    YVF    		 1 C20 H18 F3 N3 O3 S InChI=1S/C20H18F3N3O3S/c1
    -12-10-15(25-26(12)14-7-4
    -6-13(11-14)20(21,22)23)1
    7(27)24-19(2,18(28)29-3)1
    6-8-5-9-30-16/h4-11H,1-3H
    3,(H,24,27)/t19-/m0/s1;
    XCJKFSDARVULKK-IBGZPJMESA-N    		 Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c
    3cccs3)C(=O)OC; COC(=O)[C@@](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; Cc
    1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)
    (c3cccs3)C(=O)OC; COC(=O)[C](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; O=
    C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc
    (ccc1)C(F)(F)F    		 methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
    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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